Results for:
Species: Pleurotus ostreatus

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Compound Details

Synonymous names
myricetin
529-44-2
Cannabiscetin
Myricetol
Myricitin
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
3,3',4',5,5',7-Hexahydroxyflavone
3,5,7,3',4',5'-Hexahydroxyflavone
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
delphidenolon 1575
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
CCRIS 5838
NSC 407290
NSC-407290
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
UNII-76XC01FTOJ
EINECS 208-463-2
76XC01FTOJ
3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one
BRN 0332331
CHEBI:18152
HSDB 7682
MFCD00006827
NSC407290
CHEMBL164
FLAVONE, 3,3',4',5,5',7-HEXAHYDROXY-
Myricetin from Myrica cerifera leaf and bark
SMR001233193
SR-01000076005
Myrc
4gqr
C15H10O8
Prestwick_342
Spectrum_001501
SpecPlus_000531
MYRICETIN [MI]
MYRICETIN [HSDB]
MYRICETIN [INCI]
Prestwick0_000465
Prestwick1_000465
Prestwick2_000465
Prestwick3_000465
Spectrum4_001272
Spectrum5_000692
Lopac-M-6760
Myricetin (Cannabiscetin)
BIDD:PXR0079
Lopac0_000740
SCHEMBL19302
BSPBio_000570
KBioGR_001884
KBioSS_001981
MLS002153825
MLS006010718
BIDD:ER0142
DivK1c_006627
Myricetin, analytical standard
SPBio_002509
BPBio1_000628
MEGxp0_000357
DTXSID8022400
ACon1_000267
BDBM15236
cid_5281672
GTPL13074
KBio1_001571
KBio2_001981
KBio2_004549
KBio2_007117
2o63
CHEBI: 18152
REGID_for_CID_5281672
HMS1569M12
HMS2096M12
HMS2231L04
HMS3262C22
HMS3656I05
Myricetin - CAS 529-44-2
BCP28295
Myricetin, >=96.0% (HPLC)
Myricetin, >=96.0%, crystalline
TNP00286
Tox21_500740
HB0434
LMPK12110001
s2326
STL284709
3,7,3',4',5'-Hexahydroxyflavone
AKOS015903103
AC-4533
CCG-204825
CS-6221
DB02375
KS-5268
LP00740
MCULE-6299186219
SDCCGSBI-0050718.P003
3,3',4',5,5',7-hexOH-Flavone
Flavone,3',4',5,5',7-hexahydroxy-
NCGC00015697-01
NCGC00015697-02
NCGC00015697-03
NCGC00015697-04
NCGC00015697-05
NCGC00015697-06
NCGC00015697-07
NCGC00015697-08
NCGC00015697-09
NCGC00015697-10
NCGC00015697-11
NCGC00015697-12
NCGC00015697-13
NCGC00015697-14
NCGC00015697-25
NCGC00094083-01
NCGC00094083-02
NCGC00094083-03
NCGC00094083-04
NCGC00179517-01
NCGC00179517-02
NCGC00261425-01
CAS-529-44-2
HY-15097
NCI60_003870
SY051702
EU-0100740
M2131
NS00014642
SW196616-2
M 6760
S00115
3,3',4',5,5',7-hexahydroxy-(8CI)- flavone
A829320
Q951449
C07E0ED2-ABF6-4BD3-A2B2-A98CAEF20FD1
Myricetin, primary pharmaceutical reference standard
Q-100601
SR-01000076005-1
SR-01000076005-6
BRD-K43149758-001-04-5
3,3′,4′,5,5′,7-Hexahydroxyflavone
Cannabiscetin; HSDB 7682; HSDB7682; HSDB-7682
3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one #
4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
Microorganism:

No

IUPAC name3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESC1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
InchiInChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
FormulaC15H10O8
PubChem ID5281672
Molweight318.23
LogP1.2
Atoms23
Bonds1
H-bond Acceptor8
H-bond Donor6
Chemical Classificationbenzenoids aromatic compounds phenols heterocyclic compounds ethers flavonoids ketones
CHEBI-ID18152
Supernatural-IDSN0148040

mVOC Specific Details

Solubility
Sparingly soluble in boiling water; soluble in alcohol. Practically insoluble in chloroform, acetic acid
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1095
Literature: #In water, 54.9 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of Feb 4, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Vapor Pressure
PressureReference
6.84X10-17 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of Feb 4, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 202028
MS-MS Spectrum 202031
MS-MS Spectrum 20797
MS-MS Spectrum 20795
MS-MS Spectrum 22346
MS-MS Spectrum 202033
MS-MS Spectrum 6372 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 202030
MS-MS Spectrum 202036
MS-MS Spectrum 6377 - LC-ESI-ITTOF (LCMS-IT-TOF) Positive
MS-MS Spectrum 202027
MS-MS Spectrum 22348
MS-MS Spectrum 6378 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 6376 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 202029
MS-MS Spectrum 22347
MS-MS Spectrum 6373 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6374 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 20796
MS-MS Spectrum 202037
MS-MS Spectrum 202032
MS-MS Spectrum 202026
MS-MS Spectrum 202035
MS-MS Spectrum 202034
MS-MS Spectrum 6375 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003377
Massbank Spectrum MSBNK-BS-BS003378
Massbank Spectrum MSBNK-BS-BS003379
Massbank Spectrum MSBNK-BS-BS003380
Massbank Spectrum MSBNK-Fiocruz-FIO00185
Massbank Spectrum MSBNK-Fiocruz-FIO00186
Massbank Spectrum MSBNK-Fiocruz-FIO00187
Massbank Spectrum MSBNK-Fiocruz-FIO00188
Massbank Spectrum MSBNK-Fiocruz-FIO00189
Massbank Spectrum MSBNK-Fiocruz-FIO00190
Massbank Spectrum MSBNK-Fiocruz-FIO00191
Massbank Spectrum MSBNK-Fiocruz-FIO00192
Massbank Spectrum MSBNK-Fiocruz-FIO00193
Massbank Spectrum MSBNK-Fiocruz-FIO00194
Massbank Spectrum MSBNK-Osaka_Univ-OUF00360
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040601
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040602
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040603
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040604
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040607
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040608
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040609
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040610
Massbank Spectrum MSBNK-RIKEN-PR020006
Massbank Spectrum MSBNK-RIKEN-PR040037
Massbank Spectrum MSBNK-RIKEN-PR040038
Massbank Spectrum MSBNK-RIKEN-PR040039
Massbank Spectrum MSBNK-RIKEN-PR040040
Massbank Spectrum MSBNK-RIKEN-PR302006
Massbank Spectrum MSBNK-RIKEN-PR302012
Massbank Spectrum MSBNK-RIKEN-PR302018
Massbank Spectrum MSBNK-RIKEN-PR302024
Massbank Spectrum MSBNK-RIKEN-PR302030
Massbank Spectrum MSBNK-RIKEN-PR302036
Massbank Spectrum MSBNK-RIKEN-PR302042
Massbank Spectrum MSBNK-RIKEN-PR302047
Massbank Spectrum MSBNK-RIKEN-PR302053
Massbank Spectrum MSBNK-RIKEN-PR302059
Massbank Spectrum MSBNK-RIKEN-PR302065
Massbank Spectrum MSBNK-RIKEN-PR302070
Massbank Spectrum MSBNK-RIKEN-PR305571
Massbank Spectrum MSBNK-RIKEN-PR305584
Massbank Spectrum MSBNK-RIKEN-PR305596
Massbank Spectrum MSBNK-RIKEN-PR305602
Massbank Spectrum MSBNK-RIKEN-PR305607
Massbank Spectrum MSBNK-RIKEN-PR305619
Massbank Spectrum MSBNK-RIKEN-PR305626
Massbank Spectrum MSBNK-Univ_Toyama-TY000149
Massbank Spectrum MSBNK-Univ_Toyama-TY000150
Massbank Spectrum MSBNK-Washington_State_Univ-BML81720
Massbank Spectrum MSBNK-Washington_State_Univ-BML81721

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes


Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
benzaldehyde
100-52-7
Benzoic aldehyde
Phenylmethanal
Benzenecarboxaldehyde
Benzenecarbonal
Benzenemethylal
Benzaldehyde FFC
Benzene carbaldehyde
Benzene carboxaldehyde
benzanoaldehyde
Benzylaldehyde
Benzoyl hydride
NCI-C56133
Benzoic acid aldehyde
FEMA No. 2127
Caswell No. 076
Phenylformaldehyde
Benzaldehyde (natural)
NSC 7917
Benzadehyde
Benzyaldehyde
CCRIS 2376
HSDB 388
NSC-7917
EINECS 202-860-4
UNII-TA269SD04T
Benzaldehyde-carbonyl-13C
Benzaldehyde [NF]
EPA Pesticide Chemical Code 008601
Benzaldehyde-formyl-d
TA269SD04T
Benzaldehyde-alpha-d1
DTXSID8039241
CHEBI:17169
AI3-09931
MFCD00003299
8013-76-1
Benzaldehyde, methyl-
CHEMBL15972
DTXCID90134
NSC7917
EC 202-860-4
Phenylmethanal benzenecarboxaldehyde
Benzaldehyde (NF)
NCGC00091819-01
NCGC00091819-02
BENZALDEHYDE (II)
BENZALDEHYDE [II]
BENZALDEHYDE (MART.)
BENZALDEHYDE [MART.]
benzaldehyd
Benzaldhyde
BENZALDEHYDE (USP IMPURITY)
BENZALDEHYDE [USP IMPURITY]
BDBM50139371
CAS-100-52-7
FENTANYL IMPURITY E (EP IMPURITY)
FENTANYL IMPURITY E [EP IMPURITY]
TRIBENOSIDE IMPURITY C (EP IMPURITY)
TRIBENOSIDE IMPURITY C [EP IMPURITY]
BENZYL ALCOHOL IMPURITY A (EP IMPURITY)
BENZYL ALCOHOL IMPURITY A [EP IMPURITY]
FENTANYL CITRATE IMPURITY E (EP IMPURITY)
FENTANYL CITRATE IMPURITY E [EP IMPURITY]
AMFETAMINE SULFATE IMPURITY D (EP IMPURITY)
AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]
UN1990
BENZALKONIUM CHLORIDE IMPURITY B (EP IMPURITY)
BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]
GLYCOPYRRONIUM BROMIDE IMPURITY F (EP IMPURITY)
GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]
HYDROUS BENZOYL PEROXIDE IMPURITY A (EP IMPURITY)
HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]
benzaidehyde
benzaldehvde
benzaldehye
benzaldeyde
BENZOYLL PEROXIDE HYDROUS IMPURITY A (EP IMPURITY)
BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]
C7H6O
phenyl-methanone
Benzene methylal
Aromatic aldehyde
Benzoylwasserstoff
(phenyl)methanone
benzenecarbaldehyde
Benzaldehyde,(S)
PhCHO
Benzene carcaboxaldehyde
2vj1
WLN: VHR
BENZALDEHYDE [MI]
SCHEMBL573
BENZALDEHYDE [FCC]
BENZALDEHYDE [FHFI]
BENZALDEHYDE [HSDB]
BENZALDEHYDE [INCI]
BENZALDEHYDE [VANDF]
ghl.PD_Mitscher_leg0.170
BENZALDEHYDE [USP-RS]
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
BIDD:ER0249
BDBM60953
Benzaldehyde, analytical standard
Ald3-H_000012
Benzaldehyde, >=98%, FG, FCC
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
Tox21_113069
Tox21_113244
Tox21_200634
s5574
STL194067
Benzaldehyde, for synthesis, 95.0%
AKOS000119172
Benzaldehyde [UN1990] [Class 9]
CCG-266041
MCULE-7744113682
NA 1989
Benzaldehyde, purum, >=98.0% (GC)
Benzaldehyde, ReagentPlus(R), >=99%
NCGC00091819-03
NCGC00258188-01
PS-11959
Benzaldehyde, natural, >=98%, FCC, FG
DB-023673
B2379
Benzaldehyde, SAJ special grade, >=98.0%
NS00008510
Benzaldehyde, Vetec(TM) reagent grade, 98%
Benzaldehyde 1000 microg/mL in Dichloromethane
Benzaldehyde 2000 microg/mL in Dichloromethane
Benzaldehyde, puriss. p.a., >=99.0% (GC)
C00193
C00261
D02314
A800226
Q372524
SR-01000944375
Benzaldehyde, purified by redistillation, >=99.5%
SR-01000944375-1
F1294-0144
Flavor and Extract Manufacturers' Association No. 2127
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namebenzaldehyde
SMILESC1=CC=C(C=C1)C=O
InchiInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
FormulaC7H6O
PubChem ID240
Molweight106.12
LogP1.5
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes
CHEBI-ID17169
Supernatural-IDSN0135798

mVOC Specific Details

Boiling Point
DegreeReference
178.7 °C peer reviewed
Volatilization
The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.5 days (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.27 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAAhmed et al. 2023
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
EukaryotaAgaricus EssetteiNARapior et al. 2002
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaBacillus SubtilisNAGao et al. 2018
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaHypoxylon InvadensNADickschat et al. 2018
EukaryotaFusarium Acuminatumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFusarium Oxysporumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaPolyporus TuberasterNAKawabe et al. 1994
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaBacillus Amyloliquefacienscommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Myotisisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
ProkaryotaBacillus Velezensisinhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 101NACalvo et al. 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
ProkaryotaLactobacillus Plantarumn/aNASchulz and Dickschat 2007
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaBacillus Sp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaArthrobacter NitroguajacolicusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaOctadecabacter Sp.n/aNADickschat et al. 2005_3
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaBurkholderia Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaPaenibacillus Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
EukaryotaPleurotus OstreatusNABeltran-Garcia et al. 1997
EukaryotaFomes FomentariusNAFäldt et al. 1999
EukaryotaPenicillium Sp.NATakeuchi et al. 2012
EukaryotaFusarium Sp.NATakeuchi et al. 2012
EukaryotaBotrytis Sp.NAKikuchi et al. 1983
EukaryotaAspergillus Sp.NATakeuchi et al. 2012
ProkaryotaThermomonospora FuscanasoilWilkins 1996
ProkaryotaPseudomonas Fluorescenspromotes volatile oil accumulation, activating plant defensefrom geo-authentic Atractylodes lanceaZhou et al. 2016
ProkaryotaPseudomonas Veroniinarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Jesseniinaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaLactobacillus HelveticusnayoghurtPogačić et al. 2016
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaChryseobacterium Sp.nanaTyc et al. 2015
ProkaryotaTsukamurella Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
EukaryotaPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al. 2000
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al. 2000
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
ProkaryotaBranhamella CatarrhalisclinicPreti et al. 2009
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia FructicolaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
Meyerozyma GuilliermondiiXiong et al. 2023
Lentinula EdodesGeng et al. 2024
Lactiplantibacillus PlantarumChen et al. 2023
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Lactobacillus PlantarumMa et al. 2023
Citrobacter FreundiiTallon et al. 2023
Enterobacter AgglomeransTallon et al. 2023
Enterobacter CloacaeTallon et al. 2023
Klebsiella OxytocaTallon et al. 2023
Saccharomyces CerevisiaePeng et al. 2023
Staphylococcus AureusWang et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiNBTD/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
EukaryotaAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaHypoxylon InvadensYMG mediumCSLA-GCMSyes
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSyes
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSyes
EukaryotaPolyporus TuberasterPGYGC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSyes
ProkaryotaBacillus AmyloliquefaciensTSB mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisTSB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
ProkaryotaBacillus VelezensisMOLP mediaSPME/GC-MSyes
ProkaryotaStaphylococcus EpidermidisMHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaArthrobacter Nitroguajacolicusn/an/ano
ProkaryotaLysobacter Gummosusn/an/ano
ProkaryotaSporosarcina Ginsengisolin/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaOctadecabacter Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Melanosporumn/an/ano
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaTrichoderma VirideMalt extractGC/MSno
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
EukaryotaPleurotus Ostreatusno
EukaryotaFomes Fomentariusno
EukaryotaPenicillium Sp.no
EukaryotaFusarium Sp.no
EukaryotaBotrytis Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaPseudomonas FluorescensMS rooting agarGC/MS + comparison to NISTno
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaPseudomonas JesseniiLB mediumGC/MSyes
ProkaryotaLactobacillus Helveticuscurd-based broth mediumGC/MSyes
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
EukaryotaPiptoporus BetulinusnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaTrametes SuaveolensnaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBranhamella CatarrhalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaBjerkandera Adustano
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaTuber IndicumNoneNoneyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Lactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
Citrobacter Freundiitryptone soya broth (TSB) mediaTenax/GC/MSno
Enterobacter Agglomeranstryptone soya broth (TSB) mediaTenax/GC/MSno
Enterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


(E)-3-(4-hydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
p-coumaric acid
4-Hydroxycinnamic acid
501-98-4
p-Hydroxycinnamic acid
trans-4-Hydroxycinnamic acid
7400-08-0
4-Coumaric acid
trans-p-Coumaric acid
p-Cumaric acid
3-(4-hydroxyphenyl)acrylic acid
p-Hydroxy-cinnamic acid
Para-Coumaric acid
Naringeninic acid
Hydroxycinnamic acid
(E)-p-Coumaric acid
trans-4-coumaric acid
trans-p-Coumarinic acid
(E)-3-(4-Hydroxyphenyl)acrylic acid
Cinnamic acid, p-hydroxy-
(E)-p-Hydroxycinnamic acid
2-propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-
4'-hydroxycinnamic acid
trans-p-Hydroxycinnamic acid
p-Hydroxyphenylacrylic acid
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
3-(4-Hydroxyphenyl)-2-propenoic acid
4-coumarate
Cinnamic acid, p-hydroxy-, (E)-
trans-p-Hydroxycinnamate
2-Propenoic acid, 3-(4-hydroxyphenyl)-
(E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
4-Hydroxycinnamate
(2E)-3-(4-hydroxyphenyl)acrylic acid
beta-(4-Hydroxyphenyl)acrylic acid
NSC 59260
trans-4-hydroxycinnamate
UNII-IBS9D1EU3J
IBS9D1EU3J
EINECS 231-000-0
Para coumaric acid
(E)-4-hydroxycinnamic acid
3-(4-hydroxyphenyl)prop-2-enoic acid
NSC 674321
p-coumarate
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-
BRN 2207381
BRN 2207383
CHEBI:32374
ORISTAR PCA
parahydroxycinnamic acid
MFCD00004399
NSC-59260
NSC-674321
4-hydroxy cinnamic acid
CHEMBL66879
PARA HYDROXYCINNAMIC ACID
beta-[4-Hydroxyphenyl]acrylic acid
0-10-00-00297 (Beilstein Handbook Reference)
4-10-00-01005 (Beilstein Handbook Reference)
NSC674321
trans-p-coumarate
Dehydroepiandrosterone-[D6] (CertiMass solution)
3-(4-hydroxyphenyl)acrylate
.beta.-[4-Hydroxyphenyl]acrylic acid
trans-HPPA
(E)-3-[4-hydroxyphenyl]-2-propenoic acid
4-coumaric acid, (E)-isomer
4-Hydroxycinnamicacid
trans-p-Cumaric Acid
4-Hydroxycinamic acid
.BETA.-(4-HYDROXYPHENYL)ACRYLIC ACID
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-
CHEBI:36090
hydroxycinnamate
Para coumarate
p-coumaric-acid
Para-Coumarate
p-Cumarate
naringeninic-acid
p-Hydroxycinnamate
4qem
Coumaric acid, p-
4'-Hydroxycinnamate
4-Hydroxy cinnamate
p-Coumaric acid,trans
p-Coumaric acid 98%
4f8j
p-Coumaric acid, trans
4-Hydroxyphenylpropenoate
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid
trans-3-(4'-hydroxyphenyl)-2-propenoic acid
bmse000150
bmse000591
bmse010208
trans-4-HydroxycinnamicAcid
b-[4-Hydroxyphenyl]acrylate
SCHEMBL39106
p-hydroxycinnamic acid (M4)
MLS001066419
p-Hydroxycinnamic acid, trans
P-COUMARIC ACID [MI]
beta-[4-Hydroxyphenyl]acrylate
BDBM4374
GTPL5787
SODIUM2,4-PENTANEDIONATE
b-[4-Hydroxyphenyl]acrylic acid
trans-p-HydroxyzimtsA currencyure
DTXSID30901076
P-COUMARIC ACID [WHO-DD]
HMS1409E10
3-(4-Hydroxyphenyl)-2-propenoate
HYDROXYCINNAMIC ACID [INCI]
BCP22803
HY-N2391
NSC59260
STR06515
4-HYDROXYPHENYLPROPENOIC ACID
Cinnamic acid, 4-hydroxy-, trans-
AC7957
BBL012226
CK2547
s4759
s9564
STL163567
AKOS000120685
p-Coumaric acid;p-Hydroxycinnamic acid
BCP9001042
CCG-266309
CS-W020394
DB04066
p-Coumaric acid, >=98.0% (HPLC)
(E)-3-(4-hydroxyphenyl)prop-2-enoate
NCGC00246974-01
1ST40051
50940-26-6
AC-10318
AC-34130
AC-34133
AS-12000
BP-13278
SMR000112201
(E)-3-(4-hydroxyphenyl)prop-2-enoicacid
trans-p-Coumaric acid, analytical standard
AM20050138
NS00068187
EN300-17292
A19490
C00811
Q99374
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid #
A828008
AE-562/40414679
trans-p-Coumaric acid 1000 microg/mL in Acetone
Q-100560
W-104438
Z56911963
0C1BFF2D-2CF7-4FC1-9F76-3268C2C7F783
F2191-0188
p-Coumaric acid, primary pharmaceutical reference standard
(E)-3-(4-hydroxyphenyl)prop-2-enoate;Trans-4-Hydroxycinnamic Acid
InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3
Microorganism:

No

IUPAC name(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESC1=CC(=CC=C1C=CC(=O)O)O
InchiInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
FormulaC9H8O3
PubChem ID637542
Molweight164.16
LogP1.5
Atoms12
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationbenzenoids acids phenols carboxylic acids aromatic compounds organic acids
CHEBI-ID32374
Supernatural-IDSN0245076-02

mVOC Specific Details

MS-Links
MS-MS Spectrum 6490 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6489 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179818
MS-MS Spectrum 6487 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6485 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226625
MS-MS Spectrum 179819
MS-MS Spectrum 6492 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6495 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Negative
MS-MS Spectrum 179817
MS-MS Spectrum 182152
MS-MS Spectrum 226626
MS-MS Spectrum 6488 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 6486 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 182151
MS-MS Spectrum 182153
MS-MS Spectrum 6493 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6494 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BGC_Munich-RP016801
Massbank Spectrum MSBNK-BGC_Munich-RP016802
Massbank Spectrum MSBNK-BGC_Munich-RP016803
Massbank Spectrum MSBNK-BGC_Munich-RP016811
Massbank Spectrum MSBNK-BGC_Munich-RP016812
Massbank Spectrum MSBNK-BGC_Munich-RP016813
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007236
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011903
Massbank Spectrum MSBNK-Keio_Univ-KO000406
Massbank Spectrum MSBNK-Keio_Univ-KO000407
Massbank Spectrum MSBNK-Keio_Univ-KO000408
Massbank Spectrum MSBNK-Keio_Univ-KO000409
Massbank Spectrum MSBNK-Keio_Univ-KO000410
Massbank Spectrum MSBNK-Osaka_Univ-OUF00416
Massbank Spectrum MSBNK-RIKEN-PR100261
Massbank Spectrum MSBNK-RIKEN-PR100685
Massbank Spectrum MSBNK-RIKEN-PR100894
Massbank Spectrum MSBNK-RIKEN-PR100895
Massbank Spectrum MSBNK-RIKEN-PR301969
Massbank Spectrum MSBNK-RIKEN-PR301971
Massbank Spectrum MSBNK-RIKEN-PR301974
Massbank Spectrum MSBNK-RIKEN-PR301977
Massbank Spectrum MSBNK-RIKEN-PR301980
Massbank Spectrum MSBNK-RIKEN-PR301983
Massbank Spectrum MSBNK-RIKEN-PR301986
Massbank Spectrum MSBNK-RIKEN-PR301989
Massbank Spectrum MSBNK-RIKEN-PR301992
Massbank Spectrum MSBNK-RIKEN-PR301995
Massbank Spectrum MSBNK-RIKEN-PR301998
Massbank Spectrum MSBNK-RIKEN-PR302001

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Ostreatusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
EukaryotaCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma ApplanatumnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes
EukaryotaCoprinus ComatusnaLC-MS/MSyes


3,4,5-trihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Gallic acid
3,4,5-Trihydroxybenzoic acid
149-91-7
gallate
Benzoic acid, 3,4,5-trihydroxy-
Gallic acid, tech.
Kyselina gallova
Pyrogallol-5-carboxylic acid
GALOP
HSDB 2117
CCRIS 5523
3,4,5-Trihydroxybenzoate
MFCD00002510
NSC 674319
CHEBI:30778
Kyselina 3,4,5-trihydroxybenzoova
AI3-16412
EINECS 205-749-9
NSC 20103
NSC-20103
NSC-674319
UNII-632XD903SP
BRN 2050274
DTXSID0020650
632XD903SP
NSC20103
3,4,5-Trihydroxybenzoic acid, anhydrous
DTXCID60650
CHEMBL288114
3,4,5-trihydroxy-Benzoic acid
3-10-00-02070 (Beilstein Handbook Reference)
NSC674319
NCGC00091125-01
GALLIC ACID ANHYDROUS
Kyselina gallova [Czech]
Acid, Gallic
CAS-149-91-7
Gallic acid [NF]
SR-05000001537
gallic-acid
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Gallic acid tech.
Gallic Acid, F
GDE
Gallic Acid1520
Spectrum_000342
SpecPlus_000307
5-Trihydroxybenzoic acid
Spectrum2_000399
Spectrum3_000254
Spectrum4_001544
Spectrum5_000108
GALLIC ACID [MI]
bmse000389
3,5-Trihydroxybenzoic acid
GALLIC ACID [HSDB]
GALLIC ACID [INCI]
3,4,5-hydroxybenzoic acid
WLN: QVR CQ DQ EQ
3,4,5-trihydroxy-Benzoate
Oprea1_087792
SCHEMBL15012
3,4,5-Trihydroxybenzoicacid
BSPBio_001668
KBioGR_002008
KBioSS_000822
SPECTRUM210369
65271-60-5
BIDD:ER0374
DivK1c_006403
GALLIC ACID [WHO-DD]
SPBio_000617
3,4,5-Trihydroxybenzoate, X
Benzoic acid,4,5-trihydroxy-
GTPL5549
3,4,5-Trihydroxybenzoic acid;
KBio1_001347
KBio2_000822
KBio2_003390
KBio2_005958
KBio3_001168
CPD-183
DTXSID50420476
Gallic acid, puriss., 98.0%
1,5-Cyclohexadiene-1-carboxylic acid, 5-hydroxy-3,4-dioxo-
HMS1923K07
HMS2091A07
Pharmakon1600-00210369
BCP18127
HY-N0523
NSC36997
Tox21_111089
Tox21_202515
BBL009937
BDBM50085536
CCG-38670
NSC-36997
NSC755825
s4603
STK298718
AKOS000119625
Tox21_111089_1
AC-1206
CS-8191
MCULE-1552954312
NSC-755825
PS-8710
SDCCGMLS-0066503.P001
NCGC00091125-02
NCGC00091125-03
NCGC00091125-04
NCGC00091125-05
NCGC00091125-07
NCGC00091125-13
NCGC00260064-01
DA-33612
SY038078
SBI-0052184.P002
Gallic acid, 97.5-102.5% (titration)
G0011
NS00013682
EN300-21542
C01424
D85056
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
AB00052697_03
Q375837
Q-201146
SR-05000001537-1
SR-05000001537-2
SR-05000001537-3
BRD-K77345217-001-01-9
F1908-0156
Gallic acid, certified reference material, TraceCERT(R)
Z104501122
78563C7D-0E2D-4766-A8EA-670A03C78FCF
GALLIC ACID (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
137657-43-3
Microorganism:

No

IUPAC name3,4,5-trihydroxybenzoic acid
SMILESC1=C(C=C(C(=C1O)O)O)C(=O)O
InchiInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
FormulaC7H6O5
PubChem ID370
Molweight170.12
LogP0.7
Atoms12
Bonds1
H-bond Acceptor5
H-bond Donor4
Chemical Classificationbenzenoids acids phenols carboxylic acids aromatic compounds organic acids
CHEBI-ID30778
Supernatural-IDSN0210582

mVOC Specific Details

Boiling Point
DegreeReference
501 median
Volatilization
The Henry's Law constant for gallic acid is estimated as 8.5X10-20 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that gallic acid will be essentially nonvolatile from water surfaces(2,SRC). Gallic acid's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected(SRC). Gallic acid is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 1.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of gallic acid is estimated as approximately 57(SRC), using a measured log Kow of 0.70(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that gallic acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington, DC: American Chemical Society (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
MS-MS Spectrum 2455 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181976
MS-MS Spectrum 179640
MS-MS Spectrum 6089 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 2456 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201983
MS-MS Spectrum 6090 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201984
MS-MS Spectrum 179641
MS-MS Spectrum 6087 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 6088 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6091 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6086 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226367
MS-MS Spectrum 179642
MS-MS Spectrum 201985
MS-MS Spectrum 201981
MS-MS Spectrum 201982
MS-MS Spectrum 181974
MS-MS Spectrum 2454 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181975
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007233
Massbank Spectrum MSBNK-Keio_Univ-KO000888
Massbank Spectrum MSBNK-Keio_Univ-KO000889
Massbank Spectrum MSBNK-Keio_Univ-KO000890
Massbank Spectrum MSBNK-Keio_Univ-KO000891
Massbank Spectrum MSBNK-Keio_Univ-KO000892
Massbank Spectrum MSBNK-Osaka_Univ-OUF00237
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000401
Massbank Spectrum MSBNK-RIKEN-PR304085
Massbank Spectrum MSBNK-RIKEN-PR304087
Massbank Spectrum MSBNK-RIKEN-PR304089
Massbank Spectrum MSBNK-RIKEN-PR304092
Massbank Spectrum MSBNK-RIKEN-PR304094
Massbank Spectrum MSBNK-RIKEN-PR304096
Massbank Spectrum MSBNK-RIKEN-PR304098
Massbank Spectrum MSBNK-RIKEN-PR304100
Massbank Spectrum MSBNK-RIKEN-PR304102
Massbank Spectrum MSBNK-RIKEN-PR304104
Massbank Spectrum MSBNK-RIKEN-PR304106
Massbank Spectrum MSBNK-RIKEN-PR308144
Massbank Spectrum MSBNK-RIKEN-PR308146
Massbank Spectrum MSBNK-RIKEN-PR308148
Massbank Spectrum MSBNK-RIKEN-PR308150
Massbank Spectrum MSBNK-RIKEN-PR308152
Massbank Spectrum MSBNK-RIKEN-PR308154
Massbank Spectrum MSBNK-RIKEN-PR308156
Massbank Spectrum MSBNK-RIKEN-PR308158
Massbank Spectrum MSBNK-RIKEN-PR308160
Massbank Spectrum MSBNK-RIKEN-PR308162
Massbank Spectrum MSBNK-RIKEN-PR308164
Massbank Spectrum MSBNK-RIKEN-PR308166
Massbank Spectrum MSBNK-RIKEN-PR309425
Massbank Spectrum MSBNK-RIKEN-PR310437

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaLentinus EdodesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
EukaryotaMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaLentinus EdodesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaMeripilus GiganteusnaHPLCyes
EukaryotaLaetiporus SulphureusnaHPLCyes
EukaryotaCoriolus VersicolornaHPLCyes
EukaryotaGanoderma ApplanatumnaHPLCyes
EukaryotaPanus TigrinusnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes


(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic Acid

Compound Details

Synonymous names
CHLOROGENIC ACID
327-97-9
3-O-Caffeoylquinic acid
Heriguard
Chlorogenate
3-(3,4-Dihydroxycinnamoyl)quinic acid
3-Caffeoylquinic acid
Hlorogenic acid
trans-Chlorogenic acid
CP chlorogenic acid
Caffeoyl quinic acid
Chlorogenicacid
NSC-407296
5-CQA
(+)-Chlorogenic acid
CCRIS 1400
Chlorogenic acid [MI]
5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
trans-Caffeic acid 5-o-D-quinate
202650-88-2
EINECS 206-325-6
Chlorogenic acid [WHO-DD]
UNII-318ADP12RI
NSC 70861
NSC-70861
NSC 407296
318ADP12RI
CHEBI:16112
trans-5-O-Caffeoylquinic acid
MFCD00003862
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CHEMBL284616
DTXCID604786
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-
DTXSID3024786
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Chlorogenic acid (constituent of st. john's wort) [DSC]
3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1alpha,3beta,4alpha,5alpha))-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
caffeoylquinic acid
CHLOROGENIC ACID (USP-RS)
CHLOROGENIC ACID [USP-RS]
Chlorogenic acid hemihydrate
3-O-caffeoyl-D-quinic acid
Caffetannic acid
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
3-Caffeoylquinate
Acid, Chlorogenic
3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-
Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)-
3 Caffeoylquinic Acid
Acid, 3-Caffeoylquinic
3-trans-Caffeoylquinic acid
Hlorogenate
Helianthic acid
Igasuric acid
NSC70861
Chlorogenic-acid
NSC407296
Caffeylquinic acid
Chlorogenic acid,
(1S-(1alpha,3beta,4alpha,5alpha))3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
3-(3,4-Dihydroxycinnamoyl)quinate
CAS-327-97-9
edit(1S,3R,4R,5R)-3-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Prestwick_112
(E)-chlorogenic acid
5-caffeoyl quinic acid
Chlorogenic Acid1510
Chlorogenic acid (8CI)
Prestwick2_000427
Prestwick3_000427
Spectrum5_000733
bmse000387
Quinic acid, 5-caffeoyl-
SCHEMBL19466
BSPBio_000414
BSPBio_003353
SPECTRUM210800
MLS002153805
BIDD:ER0453
BPBio1_000456
Quinic acid, 3-caffeoyl-, E-
ACon1_000581
CHEBI:95271
GTPL12477
BDBM513080
DTXSID101318952
HMS1569E16
HMS1923C11
HMS2096E16
HMS2235F03
HMS3649E06
HY-N0055
Tox21_202495
BDBM50327036
CCG-38471
s2280
AKOS015955866
AC-6032
Chlorogenic acid, >=95% (titration)
CS-3766
DB12029
MCULE-8135887819
SDCCGMLS-0066467.P001
NCGC00168941-01
NCGC00168941-02
NCGC00168941-03
NCGC00168941-05
NCGC00260044-01
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid
1ST40089
AS-12284
SMR000857273
Chlorogenic acid 1000 microg/mL in Acetone
NS00015066
Chlorogenic acid 10 microg/mL in Acetonitrile
C00852
F16266
Chlorogenic acid (constituent of st. john's wort)
Q421964
SR-01000841185
SR-01000946600
D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43
SR-01000841185-4
SR-01000946600-1
BRD-K47114202-001-06-2
32CF6D13-8F08-485F-B79E-F8A6AC318E07
Chlorogenic acid, primary pharmaceutical reference standard
Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard
Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard
3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylicacid
(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)
CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1-.ALPHA.,3-.BETA.,4-.ALPHA.,5-.ALPHA.))-
Microorganism:

No

IUPAC name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InchiInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s
FormulaC16H18O9
PubChem ID1794427
Molweight354.31
LogP-0.4
Atoms25
Bonds5
H-bond Acceptor9
H-bond Donor6
Chemical Classificationaromatic compounds acids alcohols phenols carboxylic acids benzenoids esters organic acids
CHEBI-ID16112
Supernatural-IDSN0057764-14

mVOC Specific Details

MS-Links
MS-MS Spectrum 201858
MS-MS Spectrum 5860 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 5862 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 2210 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5853 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201860
MS-MS Spectrum 5850 - FD-B (Unknown) Positive
MS-MS Spectrum 201857
MS-MS Spectrum 5856 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 5859 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 5851 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 2211 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201863
MS-MS Spectrum 201865
MS-MS Spectrum 5852 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 5858 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 201859
MS-MS Spectrum 2209 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5861 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 5857 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 5854 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 5855 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201861
MS-MS Spectrum 201862
MS-MS Spectrum 201864
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000136
Massbank Spectrum MSBNK-Fiocruz-FIO00618
Massbank Spectrum MSBNK-Fiocruz-FIO00619
Massbank Spectrum MSBNK-Fiocruz-FIO00620
Massbank Spectrum MSBNK-Fiocruz-FIO00621
Massbank Spectrum MSBNK-Fiocruz-FIO00622
Massbank Spectrum MSBNK-Fiocruz-FIO00623
Massbank Spectrum MSBNK-Fiocruz-FIO00624
Massbank Spectrum MSBNK-Fiocruz-FIO00625
Massbank Spectrum MSBNK-Fiocruz-FIO00626
Massbank Spectrum MSBNK-Fiocruz-FIO00627
Massbank Spectrum MSBNK-IPB_Halle-PB005541
Massbank Spectrum MSBNK-IPB_Halle-PB006181
Massbank Spectrum MSBNK-IPB_Halle-PB006182
Massbank Spectrum MSBNK-Keio_Univ-KO000466
Massbank Spectrum MSBNK-Keio_Univ-KO000467
Massbank Spectrum MSBNK-Keio_Univ-KO000468
Massbank Spectrum MSBNK-Keio_Univ-KO000469
Massbank Spectrum MSBNK-Keio_Univ-KO000470
Massbank Spectrum MSBNK-Keio_Univ-KO002577
Massbank Spectrum MSBNK-Keio_Univ-KO002578
Massbank Spectrum MSBNK-Keio_Univ-KO002579
Massbank Spectrum MSBNK-Keio_Univ-KO002580
Massbank Spectrum MSBNK-Keio_Univ-KO002581
Massbank Spectrum MSBNK-Keio_Univ-KO008922
Massbank Spectrum MSBNK-Keio_Univ-KO008923
Massbank Spectrum MSBNK-Osaka_Univ-OUF00135
Massbank Spectrum MSBNK-Osaka_Univ-OUF00136
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000301

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes


1-phenylpropan-2-amine

Compound Details

Synonymous names
AMPHETAMINE
Amfetamine
1-phenylpropan-2-amine
dl-Amphetamine
300-62-9
Desoxynorephedrine
Norephedrane
1-Phenyl-2-aminopropane
Elastonon
Fenopromin
Phenedrine
alpha-Methylphenethylamine
beta-Aminopropylbenzene
Propisamine
Psychedrine
Raphetamine
Rhinalator
Simpatedrin
Sympatedrine
Actedron
Allodene
Anorexide
Anorexine
Benzebar
Benzolone
Isoamyne
Mecodrin
Novydrine
Oktedrin
Ortedrine
Percomon
Profamina
Simpatina
Sympamine
Weckamine
Adipan
Finam
Isomyn
1-Methyl-2-phenylethylamine
1-Phenyl-2-propylamine
Protioamphetamine
amfetaminum
alpha-Methylbenzeneethaneamine
3-Phenyl-2-propylamine
Fenylo-izopropylaminyl
(Phenylisopropyl)amine
dl-alpha-Methylphenethylamine
1-Phenyl-2-propanamine
2-Amino-1-phenylpropane
(+-)-Benzedrine
racemic-Desoxynor-ephedrine
Amfetamin
Amfetamina
Amphetamin
Anfetamina
Dyanavel
dl-Benzedrine
beta-Phenylisopropylamin
Adzenys ER
Amphetamine, dl-
1-Phenyl-2-amino-propan
(+-)-alpha-Methylphenylethylamine
beta-Phenylisopropylamine
60-15-1
rac-Amphetamine
(+-)-alpha-Methylphenethylamine
HSDB 3287
.beta.-Aminopropylbenzene
Amfetaminum [INN-Latin]
Benzeneethanamine, alpha-methyl-, (+-)-
Amfetamina [INN-Spanish]
(+-)-alpha-Methylbenzeneethanamine
(+/-)-Desoxynorephedrine
Benzeneethanamine, .alpha.-methyl-
UNII-CK833KGX7E
EINECS 200-458-3
EINECS 206-096-2
CK833KGX7E
dl-1-Phenyl-2-aminopropane
Adzenys XR-ODT
NSC 27159
NSC-27159
Phenethylamine, alpha-methyl-
.alpha.-Methylbenzeneethanamine
Phenethylamine, alpha-methyl-, (+-)-
Norephedrine, deoxy-
3-AMINO-1-PROPYLBENZENE
AI3-02438
1-Phenylpropan-2-amin
alpha-Methylphenylethylamine
Dexedrine
CHEBI:2679
DTXSID4022600
Amfetamine (INN)
NSC27159
Dexacaps
NT-0201
AMFETAMINE [INN]
Amfetaminum (INN-Latin)
Desoxynorephedrin
Amfetamina (INN-Spanish)
Phenethylamine, .alpha.-methyl-, (.+/-.)-
AMFETAMINE (MART.)
AMFETAMINE [MART.]
Benzeneethanamine, .alpha.-methyl-, (.+/-.)-
Amfetamina [Italian]
Anfetamina [Spanish]
DEA No. 1100
Amfetamine [INN:BAN]
Adderall XR
Dyanavel XR
beta-Aminopropylbenzene (VAN)
DELCOBESE
Fenylo-izopropylaminyl [Polish]
Benzeneethanamine, alpha-methyl-
1-Phenyl-2-aminopropane (VAN)
beta-Phenylisopropylamin [German]
1-Phenyl-2-amino-propan [German]
beta-phenyl-isopropylamine
alpha-Methylbenzeneethanamine
amphetaminium
(+)-.alpha.-Methylphenethylamine
Adderal
Adzenys
Isoamycin
amphetamine-
NSC73713
Amfetamin (TN)
Dyanavel (TN)
component of Amodex
Phenethylamine, d-
S(+)-Amphetamine
(+-)-amphetamine
Adzenys (TN)
(plusmn)-amphetamine
Benzeneethanamine, .alpha.-methyl-, (S)-
Noclon (Salt/Mix)
ACETEDRON
Fenamin (Salt/Mix)
Ortenal (Salt/Mix)
Zedrine (Salt/Mix)
(+/-)-Benzedrine
Euphodyn (Salt/Mix)
Stimulan (Salt/Mix)
Fabedrine (Salt/Mix)
Oraldrina (Salt/Mix)
Vapedrine (Salt/Mix)
Sympametin (Salt/Mix)
component of Biphetamine
Phenethylamine, (+)-
3-phenylpropan-2-amine
AMPHETAMINE [MI]
(.+/-.)-Benzedrine
Benzeneethanamine, (S)-
RACEMIC AMPHETAMINE
.beta.-Phenylisopropylamin
alpha-methyl phenethylamine
AMPHETAMINE, (D)
AMPHETAMINE [HSDB]
CHEMBL405
.beta.-Phenylisopropylamine
AMPHETAMINE [VANDF]
SCHEMBL8858
.alpha.-Methylphenethylamine
AMFETAMINE [WHO-DD]
Oprea1_447423
d/l-Amphetamine hydrochloride
(.+/-.)-Desoxynorephedrine
.alpha.-Methylphenylethylamine
DivK1c_000991
WLN: ZY1&1R
(S)-.alpha.-Phenylethylamine
d-.alpha.-Methylphenethylamine
DTXCID402600
GTPL4804
WLN: ZY1&1R -D
.alpha.-Methylbenzeneethaneamine
DL-.alpha.-Methylphenethylamine
(+-)-DESOXYNOREPHEDRINE
HMS503G03
KBio1_000991
Phenethylamine, .alpha.-methyl-
(+/-)-beta-Phenylisopropylamine
alpha-methyl-beta-phenylethylamine
AMPHETAMINE [ORANGE BOOK]
N06BA01
(+-)-alpha-methyl phenethylamine
(+-)-PHENYLISOPROPYLAMINE
(+/-)-alpha-Methylphenethylamine
CHEBI:132233
NINDS_000991
rac-(2R)-1-phenylpropan-2-amine
(+)-.alpha.-Methylphenylethylamine
PHENETHYLAMINE, ALPHA-METHYL
RACEMIC DESOXY-NOR-EPHEDRINE
.alpha.-Methylphenethylamine, d-form
BDBM50005246
(S)-(+)-.beta.-Phenylisopropylamine
(+-)-BETA-PHENYLISOPROPYLAMINE
(.+/-.)-.beta.-Phenylisopropylamine
AB07478
DB00182
MCULE-4193952437
(+-)-1-PHENYL-2-AMINOPROPANE
(.+/-.)-.alpha.-Methylphenethylamine
IDI1_000991
rac-Amphetamine 1.0 mg/ml in Methanol
(.+/-.)-.alpha.-Methylphenylethylamine
(+-)-ALPHA-METHYLBENZENE-ETHANAMINE
(+-)-ALPHA-METHYLPHENYL ETHYLAMINE
Benzeneethanamine, alpha-methyl-, (+/-)-
DB-047697
(+/-)-.ALPHA.-METHYLPHENETHYLAMINE
NS00000406
BENZENEETHANAMINE, ALPHA-METHYL-,(+-)
C07514
D03740
D07445
L000864
Q179452
BENZENEETHANAMINE, .ALPHA.-METHYL-, (+/-)-
SELEGILINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
Microorganism:

Yes

IUPAC name1-phenylpropan-2-amine
SMILESCC(CC1=CC=CC=C1)N
InchiInChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
FormulaC9H13N
PubChem ID3007
Molweight135.21
LogP1.8
Atoms10
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationamines benzenoids nitrogen compounds aromatic compounds
CHEBI-ID2679
Supernatural-IDSN0197531

mVOC Specific Details

Boiling Point
DegreeReference
200 °C peer reviewed
Volatilization
A pKa of 10.13(1) indicates amphetamine will exist almost entirely in the cation form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process(SRC). Amphetamine has a low vapor pressure of 0.24 mm Hg(2) and exists as a liquid under environmental conditions; therefore, amphetamine may volatilize from dry soil(SRC).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of amphetamine can be estimated to be 760(SRC). According to a classification scheme(2), this estimated Koc value suggests that amphetamine is expected to have low mobility in soil. The pKa of amphetamine is 10.13(3), indicating that this compound will exist almost entirely in the cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU154001
Massbank Spectrum MSBNK-Athens_Univ-AU154002
Massbank Spectrum MSBNK-Athens_Univ-AU154007
Massbank Spectrum MSBNK-Athens_Univ-AU154008
Massbank Spectrum MSBNK-Athens_Univ-AU154030
Massbank Spectrum MSBNK-Eawag-EA282201
Massbank Spectrum MSBNK-Eawag-EA282202
Massbank Spectrum MSBNK-Eawag-EA282203
Massbank Spectrum MSBNK-Eawag-EA282204
Massbank Spectrum MSBNK-Eawag-EA282205
Massbank Spectrum MSBNK-Eawag-EA282206
Massbank Spectrum MSBNK-Eawag-EA282207
Massbank Spectrum MSBNK-Eawag-EA282208
Massbank Spectrum MSBNK-Eawag-EA282209
Massbank Spectrum MSBNK-Eawag-EA282210
Massbank Spectrum MSBNK-Eawag-EA282211
Massbank Spectrum MSBNK-Eawag-EA282212
Massbank Spectrum MSBNK-Eawag-EA282213
Massbank Spectrum MSBNK-Eawag-EA282214
Massbank Spectrum MSBNK-Waters-WA000407
Massbank Spectrum MSBNK-Waters-WA000408
Massbank Spectrum MSBNK-Waters-WA000409
Massbank Spectrum MSBNK-Waters-WA000410

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Pentacosane

Mass-Spectra

Compound Details

Synonymous names
PENTACOSANE
n-Pentacosane
629-99-2
N-PENTACOSANE-D52
UNII-BON9H94Y8V
BON9H94Y8V
121578-13-0
EINECS 211-123-6
NSC 158663
NSC-158663
AI3-36478
DTXSID2060882
CHEBI:32938
HSDB 8355
MFCD00009353
Pentacosane, analytical standard
CH3-(CH2)23-CH3
CH3-[CH2]23-CH3
Pentacosane, 99%
DTXCID7043584
HY-N7494
LMFA11000582
NSC158663
AKOS015843190
LS-15134
Pentacosane; NSC 158663; n-Pentacosane
DB-054365
CS-0130240
NS00010787
P0139
D91907
Q151007
2A4605C9-A088-458C-AD58-AA987FF6C408
Microorganism:

Yes

IUPAC namepentacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
FormulaC25H52
PubChem ID12406
Molweight352.7
LogP13.1
Atoms25
Bonds22
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID32938
Supernatural-IDSN0452900

mVOC Specific Details

Boiling Point
DegreeReference
401.9 °C peer reviewed
Volatilization
The Henry's Law constant for pentacosane is estimated as 370 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that pentacosane is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 1.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 7.4 days(SRC). However, adsorption to sediment and suspended solids is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(4). Pentacosane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.51X10-6 mm Hg(5).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools (4) US EPA; EXAMS II Computer Simulation (1987) (5) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data 6th ed., New York, NY: McGraw Hill (1984)
Solubility
In water, 2.046X10-8 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #Soluble in benzene, chloroform
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-436
Soil Adsorption
The Koc of pentacosane is estimated as 1.2X10+7(SRC), using an estimated log Kow of 12.62(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that pentacosane is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.51X10-6 mm Hg at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data 6th ed., New York, NY: McGraw Hill (1984)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
ProkaryotaBacillus Megateriumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Brassicacearumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusGC-MSno
ProkaryotaBacillus MegateriumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with hexane, GC/MSno


(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Compound Details

Synonymous names
naringin
10236-47-2
aurantiin
Naringoside
Naringenin 7-Rhamnoglucoside
(2S)-Naringin
Naringenin 7-O-neohesperidoside
UNII-N7TD9J649B
N7TD9J649B
CHEBI:28819
Naringenine-7-rhamnosidoglucoside
Naringenin-7-beta-neohesperidoside
EINECS 233-566-4
4'5-diOH-Flavone-7-rhgluc
AI3-19008
CHEMBL451532
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihyd
DTXSID6022478
NARINGENIN-7-RHAMNOGLUCOSIDE
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2
(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy
4',5,7-Trihydroxyflavanone-7-rhamnoglucoside
NARINGIN (USP-RS)
NARINGIN [USP-RS]
5-Hydroxy-2-(4-hydroxyphenyl)-7-(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-4-chromanon
7-(2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4',5,7-trihydroxyflavone
4',5,7-trihydroxyflavanone 7-rhamnoglucoside
Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside
naringenin 7-O-(alpha-L-rhamnosyl-(1,2)-beta-D-glucoside)
Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]
MFCD00148888
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannapyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl), (S)-
SR-01000736681
naringenin-7-hesperidoside
Naringenin 7-O-(alpha-L-rhamnosyl-(1->2)-beta-D-glucoside)
Naringin extract
Naringenin,(S)
(S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-5-
Naringenin Glycoside
Naringin (Naringoside)
NARINGIN [INCI]
NARINGIN [MI]
132203-74-8
Prestwick0_000467
Prestwick1_000467
Prestwick2_000467
Prestwick3_000467
AURANTIIN [WHO-DD]
SCHEMBL23432
BSPBio_000574
cid_25075
MLS000069459
BIDD:ER0262
DivK1c_000247
SPBio_002513
BPBio1_000632
cid_442428
DTXCID302478
GTPL4738
MEGxp0_001877
ACon1_000139
HMS500M09
KBio1_000247
NINDS_000247
CITRUS NARINGININE [VANDF]
HMS2231M18
HY-N0153
BDBM50241582
s2329
AKOS016034302
CCG-208591
CS-5632
MCULE-5348711723
IDI1_000247
NCGC00142617-01
NCGC00142617-02
NCGC00142617-03
1ST40036
AS-12929
SMR000059108
XN167836
NS00014639
C09789
A800566
Q418469
SR-01000736681-4
SR-01000736681-5
BRD-K02953697-001-09-2
BRD-K02953697-002-03-3
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-betaD-glucopyranoside
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydro
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)ch
(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hy
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxypheny
(S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-
4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-
4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-,(S)-
7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
7-[[2-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2(S)-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
ZWN
Microorganism:

No

IUPAC name(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InchiInChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,
FormulaC27H32O14
PubChem ID442428
Molweight580.5
LogP-0.5
Atoms41
Bonds6
H-bond Acceptor14
H-bond Donor8
Chemical Classificationketones alcohols benzenoids ethers aromatic compounds glycosides phenols
CHEBI-ID28819
Supernatural-IDSN0064452-38

mVOC Specific Details

Boiling Point
DegreeReference
922 median
MS-Links
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003381
Massbank Spectrum MSBNK-BS-BS003382
Massbank Spectrum MSBNK-BS-BS003383
Massbank Spectrum MSBNK-BS-BS003384
Massbank Spectrum MSBNK-BS-BS003385
Massbank Spectrum MSBNK-BS-BS003386
Massbank Spectrum MSBNK-IPB_Halle-PB000783
Massbank Spectrum MSBNK-IPB_Halle-PB000784
Massbank Spectrum MSBNK-IPB_Halle-PB000785
Massbank Spectrum MSBNK-IPB_Halle-PB000801
Massbank Spectrum MSBNK-IPB_Halle-PB000802
Massbank Spectrum MSBNK-IPB_Halle-PB000803
Massbank Spectrum MSBNK-IPB_Halle-PB000804
Massbank Spectrum MSBNK-IPB_Halle-PB005722
Massbank Spectrum MSBNK-IPB_Halle-PB005723
Massbank Spectrum MSBNK-IPB_Halle-PB005724
Massbank Spectrum MSBNK-IPB_Halle-PB005725
Massbank Spectrum MSBNK-IPB_Halle-PB005726
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000186
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000187
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000188
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000189
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000190
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000416
Massbank Spectrum MSBNK-RIKEN-PR303709
Massbank Spectrum MSBNK-RIKEN-PR303712
Massbank Spectrum MSBNK-RIKEN-PR303715
Massbank Spectrum MSBNK-RIKEN-PR303720
Massbank Spectrum MSBNK-RIKEN-PR303723
Massbank Spectrum MSBNK-RIKEN-PR303726
Massbank Spectrum MSBNK-RIKEN-PR303729
Massbank Spectrum MSBNK-RIKEN-PR303732
Massbank Spectrum MSBNK-RIKEN-PR303735
Massbank Spectrum MSBNK-RIKEN-PR303738
Massbank Spectrum MSBNK-RIKEN-PR303741
Massbank Spectrum MSBNK-RIKEN-PR307589
Massbank Spectrum MSBNK-RIKEN-PR307605
Massbank Spectrum MSBNK-RIKEN-PR307617
Massbank Spectrum MSBNK-RIKEN-PR307622
Massbank Spectrum MSBNK-RIKEN-PR307630
Massbank Spectrum MSBNK-RIKEN-PR307634
Massbank Spectrum MSBNK-RIKEN-PR310487
Massbank Spectrum MSBNK-Univ_Toyama-TY000029
Massbank Spectrum MSBNK-Washington_State_Univ-BML01161
Massbank Spectrum MSBNK-Washington_State_Univ-BML01170
Massbank Spectrum MSBNK-Washington_State_Univ-BML01179
Massbank Spectrum MSBNK-Washington_State_Univ-BML81785
Massbank Spectrum MSBNK-Washington_State_Univ-BML81786
Massbank Spectrum MSBNK-Washington_State_Univ-BML81788

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaPleurotus EryngiinaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaPleurotus EryngiinaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes


Nonadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
NONADECANOIC ACID
646-30-0
n-Nonadecanoic acid
Nonadecylic acid
C19:0
n-Nonadecylic acid
NSC 11914
MFCD00002754
68002-88-0
H6M3VYC62P
CHEBI:39246
NSC-11914
FA 19:0
UNII-H6M3VYC62P
n-Nonadecanoate
n-Nonadecylate
nonadecanoic'acid
EW8
EINECS 211-472-4
EINECS 268-103-5
nonadecansäure
AI3-36442
EC 268-103-5
SCHEMBL107777
CHEMBL1169674
DTXSID3060954
AMY5926
Nonadecanoic acid, >=98% (GC)
NSC11914
LMFA01010019
s6332
Nonadecanoic acid, analytical standard
AKOS024257527
Nonadecanoic acid, >=98.0% (GC)
CS-W004261
HY-W004261
MCULE-3651545554
AS-49343
SY051524
N0283
NS00010592
H10838
A834837
Q412597
848C032A-38CA-4291-A6A4-6DA81374C4F3
9-(2-CARBOXYPHENYL)-3,6-BIS(DIMETHYLAMINO)XANTHYLIUMPERCHLORATE
Microorganism:

No

IUPAC namenonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
FormulaC19H38O2
PubChem ID12591
Molweight298.5
LogP8
Atoms21
Bonds17
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID39246
Supernatural-IDSN0154508

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnanaÇağlarırmak et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaGC/MSno


Octadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
stearic acid
Octadecanoic acid
57-11-4
n-Octadecanoic acid
Stearophanic acid
Cetylacetic acid
1-Heptadecanecarboxylic acid
Pearl stearic
Stearex Beads
Octadecansaeure
Stearinsaeure
Vanicol
Hydrofol Acid 150
Century 1240
Glycon DP
Glycon TP
Industrene R
Stearate
Formula 300
Hydrofol 1895
Hystrene 7018
Hystrene 9718
Glycon S-80
Glycon S-90
octadecoic acid
Tegostearic 254
Tegostearic 255
Tegostearic 272
Hystrene 80
Humko Industrene R
Hydrofol acid 1655
Hydrofol acid 1855
Hystrene S-97
Hystrene T-70
Industrene 5016
Dar-chem 14
Emersol 120
Emersol 132
Hystrene 4516
Hystrene 5016
Groco 54
Groco 55
Groco 55L
Groco 58
Groco 59
Glycon S-70
Industrene 8718
Industrene 9018
Emersol 150
Kam 1000
Barolub FTA
FEMA No. 3035
Acidum stearinicul
C18:0
Caswell No. 801D
Oktadekansaeure
HY-Phi 1199
HY-Phi 1205
HY-Phi 1303
HY-Phi 1401
acide stearique
Kam 2000
Kam 3000
Steric acid
Century 1210
acide octadecanoique
Stearic acid, pure
PD 185
NAA 173
CCRIS 2305
Stearic acid 50
HSDB 2000
Emersol 153NF
Dervacid 3155
Purified stearic acid
Adeka sa 300
Century 1220
Century 1230
Emersol 6349
Hydrofol Acid 150 (VAN)
NSC 25956
Lunac S 40
Hydrofol Acid 1895
Prifac 2918
Promulsin
EPA Pesticide Chemical Code 079082
Vis-Plus
AI3-00909
UNII-4ELV7Z65AP
EINECS 200-313-4
n-Octadecylic acid
4ELV7Z65AP
NSC-25956
Pristerene 4900
Hystrene S 97
Hystrene T 70
Stearic Acid Cherry
Edenor C18
Edenor ST 1
Sunfat 18S
BRN 0608585
Emersol 153
Selosol 920
Stearic acid (TN)
Hystrene 9718NF
Kortacid 1895
Lunac 30
CH3-[CH2]16-COOH
DTXSID8021642
Loxiol G 20
CHEBI:28842
Lunac S 20
Lunac S 30
Lunac S 90
Lunac S 90KC
Hystrene 9718NFFG
MFCD00002752
NSC-261168
CHEMBL46403
17FA
DTXCID301642
EC 200-313-4
4-02-00-01206 (Beilstein Handbook Reference)
NSC25956
FA 18:0
NCGC00091596-02
STEARIC ACID (II)
STEARIC ACID [II]
400JB9103-88
A 1760
68937-76-8
STEARIC ACID (MART.)
STEARIC ACID [MART.]
STEARIC ACID (USP-RS)
STEARIC ACID [USP-RS]
CH3-(CH2)16-COOH
Oktadekansaure
Stearicacid
Lunac
STEARIC ACID (EP MONOGRAPH)
STEARIC ACID [EP MONOGRAPH]
CAS-57-11-4
Isostearic acid EX
Haimaric MKH(R)
Prisorine 3501
Prisorine 3502
Prisorine 3508
Emersol 871
Emersol 875
Emery 875D
Emery 871
Unimac 5680
C-Lube 10
Stearic acid [JAN:NF]
octadecansaure
Stearinsaure
Stearophanate
Stearex
Tsubaki
n-Octadecanoate
Bassinic acid
Lactaric acid
Talgic acid
Doctor Plus
Edenor htict-n
1hmr
1hmt
4fnn
Kiri stearic acid
Obeo Baby Bubble
Jinhwagwangsu Hair
Lunac YA
Palmitostearic acid
Stearic acid 70
Stearic acid, CP
Sterene 60b
Sterene 60r
EINECS 250-178-0
F 3 (lubricant)
Industrene 4518
Jinhwagwangsu Bubble
Nonsoul SK 1
Pristerene 4904
Pristerene 4910
Pristerene 4916
Pristerene 4963
Pristerene 4981
Pristerene 9429
Pristerene 9559
Pristerine 4989
CELOZOLE
fatty acid 18:0
Sterene 460
Industrene 5016K
Radiacid 0427
Edenor ST 20
Serfax MT 90
Stearic acid_ravikumar
Unister NAA 180
Century 1224
NORSOREX AP
Edenor HT-JG 60
Stearic acid (8CI)
Stearic acid, puriss.
Hyfac 410
Hyfac 420
Hyfac 421
Hyfac 422
Hystrene 7018 FG
Lunac S 50
Lunac S 98
Prifac 5905
3v2p
875D
1-Heptadecanecarboxylate
Industrene 7018 FG
AFCO-Chem B 65
Heptadecanecarboxylic acid
Edenor C 18/98
Octadecanoic acid (9CI)
Stearic acid, >=98%
SCHEMBL659
Hystrene 9718 NF FG
bmse000485
STEARIC ACID [MI]
Emery 400 (Salt/Mix)
NEO-FAT 18S
STEARIC ACID [DSC]
STEARIC ACID [JAN]
Stearic acid (JP15/NF)
Stearic acid (JP17/NF)
Emersol 110 (Salt/Mix)
STEARIC ACID [FHFI]
STEARIC ACID [HSDB]
STEARIC ACID [INCI]
NOPCOCERA LU 6418
Stearic acid (reagent grade)
STEARIC ACID [VANDF]
WLN: QV17
STEARIC ACID [WHO-DD]
GTPL3377
WO 2
UNII-X33R8U0062
CELLBN FIRST CARE CLEANSER
NAA 180
Nonsoul SN 1 (*Sodium salt*)
SNA-2000 (*Sodium salt*)
Stearic acid, analytical standard
VLZ 200
S 30C
PURIFIED STEARIC ACID [NF]
Stearic acid, reagent grade, 95%
HY-B2219
ZENOL POWERFULX RECOVERYCREAM
Tox21_111154
Tox21_201887
Tox21_300562
BBL012224
BDBM50240485
LMFA01010018
s5733
SA 200
Stearic acid, >=95%, FCC, FG
STL163565
AKOS005716958
Tox21_111154_1
CCG-267314
DB03193
FA 1655
MCULE-5127577640
NSC 261168
X33R8U0062
NCGC00091596-01
NCGC00091596-03
NCGC00091596-04
NCGC00091596-05
NCGC00254456-01
NCGC00259436-01
E570
VS-03242
Stearic acid, puriss., >=98.5% (GC)
Stearic acid, SAJ first grade, >=90.0%
CS-0021598
G 270
NS00010335
S 300
S0163
EN300-19730
Stearic acid, SAJ special grade, >=95.0%
Stearic acid, Vetec(TM) reagent grade, 94%
C01530
D00119
EC 250-178-0
F70008
Stearic acid 50, tested according to Ph.Eur.
Q209685
SR-01000944717
STEARIC ACID (CONSTITUENT OF SAW PALMETTO)
Melting Point Standard 69-71C, analytical standard
SR-01000944717-1
Stearic acid, Grade I, >=98.5% (capillary GC)
Stearic acid, SAJ first grade, >=90.0%, powder
F0001-1489
STEARIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Stearic acid, certified reference material, TraceCERT(R)
Z104474964
CD7993EA-AD14-452A-A907-33376CC98790
Stearic acid, European Pharmacopoeia (EP) Reference Standard
Stearic acid, United States Pharmacopeia (USP) Reference Standard
Stearic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
18639-67-3
InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20
Microorganism:

Yes

IUPAC nameoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
FormulaC18H36O2
PubChem ID5281
Molweight284.5
LogP7.4
Atoms20
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID28842
Supernatural-IDSN0306475

mVOC Specific Details

Boiling Point
DegreeReference
371 °C peer reviewed
Volatilization
An estimated pKa of 4.7(1) indicates stearic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Stearic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.3X10-8 mm Hg at 25 deg C(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Domination. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub. Corp 4 Vol (1989)
Soil Adsorption
The Koc of undissociated stearic acid is estimated as 710,000(SRC), using a log Kow of 8.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated stearic acid is expected to be immobile in soil. The estimated pKa of stearic acid is 4.75(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5). However, the adsorption of stearate, the anion of stearic acid, was determined using relatively nonpolar marine sediment sand surfaces: anoxic clastic mud from Cape Lookout Bight, NC (3.5 g/g organic carbon, clay), fine carbonate beach sand from Kahana Stream, Oahu, HI (1.3 g/g organic carbon, fine sand and silty clay), and a fine carbonate sand from Waimanalo Beach, Oahu, HI (0.17 g/g organic carbon, fine-very fein sand)(6) Stearate exhibited Kds of 210, 140 and 36, respectively; overall averaging 99% adsorption(6).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 2008. (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (6) Sansone FJ et al; Geochimica et Cosmochimica Acta 51: 1889-96 (1987)
Vapor Pressure
PressureReference
4.28X10-8 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaAlpha ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.NAPonnusamy et al. 2008
ProkaryotaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.NAPonnusamy et al. 2008
ProkaryotaBacteroides Gracilisn/aNABrondz and Olsen 1991
ProkaryotaCampylobacter Fetusn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Ureolyticusn/aNABrondz and Olsen 1991
ProkaryotaWolinella Succinogenesn/aNABrondz and Olsen 1991
ProkaryotaWolinella Curvan/aNABrondz and Olsen 1991
ProkaryotaWolinella Rectan/aNABrondz and Olsen 1991
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
EukaryotaPleurotus OstreatusnanaÇağlarırmak et al. 2007
EukaryotaPleurotus Sajor-cajunanaÇağlarırmak et al. 2007
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaBacillus SubtilisNANALee et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaAlpha Proteobacterian/an/ano
ProkaryotaGamma Proteobacterian/an/ano
ProkaryotaBacteroides Gracilisn/an/ano
ProkaryotaCampylobacter Fetusn/an/ano
ProkaryotaBacteroides Ureolyticusn/an/ano
ProkaryotaWolinella Succinogenesn/an/ano
ProkaryotaWolinella Curvan/an/ano
ProkaryotaWolinella Rectan/an/ano
ProkaryotaStreptomycetes Sp.n/an/ano
EukaryotaPleurotus OstreatusnaGC/MSno
EukaryotaPleurotus Sajor-cajunaGC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
Bacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno


3,4-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
3,4-DIHYDROXYBENZOIC ACID
protocatechuic acid
99-50-3
Protocatehuic acid
4-Carboxy-1,2-dihydroxybenzene
protocatechuate
4,5-Dihydroxybenzoic acid
Benzoic acid, 3,4-dihydroxy-
3,4-dihydroxybenzoate
CCRIS 6291
protocatechuicacid
EINECS 202-760-0
UNII-36R5QJ8L4B
MFCD00002509
NSC 16631
BRN 1448841
36R5QJ8L4B
DTXSID4021212
CHEBI:36062
PROTOCATECHOIC ACID
NSC-16631
Catechol-4-carboxylic Acid
3, 4-Dihydroxybenzoic acid
CHEMBL37537
MLS000737807
DTXCID601212
FEMA NO. 4430
PROTOCATECHUIC ACID (PCA)
DIHYDROXYBENZOIC ACID, 3,4-
1ykp
DROXIDOPA METABOLITE (PROTOCATECHOIC ACID)
3,4-Dihydroxy Benzoic Acid
NSC16631
DB03946
SMR000528167
C00230
D-3487
Hypogallic acid
b-Resorcylate
beta-Resorcylate
ProtocatechicAcid
b-resorcylic acid
4fht
Protacatechuic Acid
ZINCSELENITE
Carbohydroquinonic acid
cid_72
Protocatechuic Acid,(S)
Protocatechuic acid (M1)
bmse000328
3,4-dihydroxy-benzoic acid
3,4-dihydroxybenzoic acid (protocatechuic acid)
SCHEMBL39435
3,4-Dihydroxybenzoate, VIII
Pyrocatechol-4-carboxylic Acid
PROTOCATECHUIC ACID [MI]
HMS2270A17
KUC104409N
HY-N0294
Tox21_200167
BBL012232
BDBM50100861
s3975
STL163570
AKOS000119632
AC-9617
CCG-207950
CS-6092
KSC-10-128
MCULE-8964889860
CAS-99-50-3
NCGC00246757-01
NCGC00246757-02
NCGC00257721-01
3,4-DIHYDROXYBENZOIC ACID [INCI]
AS-10808
SY014104
DB-021903
AM20060767
NS00014667
3,4-Dihydroxybenzoic acid, >=97.0% (T)
EN300-21544
3,4-Dihydroxybenzoic acid, analytical standard
F11285
3,4-dihydroxybenzoate;3,4-Dihydroxybenzoic acid
A846038
AE-562/40524392
Q418599
976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F
Z104501142
3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE)
Protocatechuic acid, primary pharmaceutical reference standard
PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE) [DSC]
Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
1225528-47-1
Microorganism:

No

IUPAC name3,4-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1C(=O)O)O)O
InchiInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID72
Molweight154.12
LogP1.1
Atoms11
Bonds1
H-bond Acceptor4
H-bond Donor3
Chemical Classificationacids aromatic compounds carboxylic acids phenols benzenoids organic acids
CHEBI-ID36062
Supernatural-IDSN0457823

mVOC Specific Details

MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Ostreatusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaLentinula Edodesnanortheast PortugalReis et al. 2012
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaLentinus EdodesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
EukaryotaMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
EukaryotaCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaLentinula EdodesMMN-mediumHPLC/PADyes
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaLentinus EdodesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaMeripilus GiganteusnaHPLCyes
EukaryotaLaetiporus SulphureusnaHPLCyes
EukaryotaCoriolus VersicolornaHPLCyes
EukaryotaGanoderma ApplanatumnaHPLCyes
EukaryotaPanus TigrinusnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes
EukaryotaCoprinus ComatusnaLC-MS/MSyes


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
4-HYDROXYBENZOIC ACID
99-96-7
p-Hydroxybenzoic acid
4-Carboxyphenol
p-Salicylic acid
Benzoic acid, 4-hydroxy-
para-Hydroxybenzoic acid
Benzoic acid, p-hydroxy-
p-carboxyphenol
Paraben-acid
4-Hydroxybenzoesaeure
p-Oxybenzoesaure
Kyselina 4-hydroxybenzoova
p-Oxybenzoesaure [German]
4-Hydroxybenzoicacid
NSC 4961
PHBA
parahydroxybenzoic acid
Acido p-idrossibenzoico
4-hydroxy-benzoic acid
Hydroxybenzoic acid
HSDB 7233
Acido p-idrossibenzoico [Italian]
Kyselina 4-hydroxybenzoova [Czech]
EINECS 202-804-9
UNII-JG8Z55Y12H
CCRIS 8812
JG8Z55Y12H
DTXSID3026647
CHEBI:30763
HYDROXYBENZOIC ACID, PARA
p-hydroxy benzoic acid
AI3-01003
p-hydroxy-Benzoic acid
NSC-4961
Benzoic acid, 4-hydroxy
Hydroxybenzenecarboxylic acid
4-HBA
CHEMBL441343
DTXCID806647
FEMA NO. 3986
EC 202-804-9
MFCD00002547
3pcc
3pch
4-hydroxy-benzoate
4-hydroxy benzoic acid
Benzoic acid, p-hydroxy
WLN: QVR DQ
PHB
CAS-99-96-7
NSC4961
SALICYLIC ACID IMPURITY A (EP IMPURITY)
SALICYLIC ACID IMPURITY A [EP IMPURITY]
DB04242
NCGC00166040-01
ACETYLSALICYLIC ACID IMPURITY A (EP IMPURITY)
ACETYLSALICYLIC ACID IMPURITY A [EP IMPURITY]
PROPYL HYDROXYBENZOATE IMPURITY A (EP IMPURITY)
PROPYL HYDROXYBENZOATE IMPURITY A [EP IMPURITY]
METHYL PARAHYDROXYBENZOATE IMPURITY A (EP IMPURITY)
METHYL PARAHYDROXYBENZOATE IMPURITY A [EP IMPURITY]
C00156
p-Salicylate
AE-848/32195059
p-hydroxy-Benzoate
4-hydoxybenzoic acid
4-hyroxybenzoic acid
phenol derivative, 8
4-hydroxylbenzoic acid
4-Hydroxy-benzoesaeure
4-hydroxybenzoi c acid
PHLORETIN_met004
4-hydroxyl benzoic acid
4-Hydroxybenzoate, III
AVOBENZONE_met002
para-hydroxy benzoic acid
bmse000092
bmse000583
SCHEMBL4110
BIDD:ER0706
4-Hydroxybenzenecarboxylic acid
p-Hydroxybenzoic Acid, Reagent
BDBM26194
P-HYDROXYBENZOIC ACID [MI]
CS-D1180
HY-Y0264
STR01287
Tox21_202342
Tox21_303301
AC-008
BBL011981
s3754
STL138745
4-HYDROXYBENZOIC ACID [FHFI]
4-HYDROXYBENZOIC ACID [HSDB]
4-HYDROXYBENZOIC ACID [INCI]
4-Hydroxybenzoic acid, >=99%, FG
AKOS000119033
AM87513
CCG-266143
MCULE-1367764897
NCGC00166040-02
NCGC00257058-01
NCGC00259891-01
H0207
NS00005418
4-Hydroxybenzoic acid, ReagentPlus(R), 99%
EN300-21461
D86505
4-Hydroxybenzoic acid, ReagentPlus(R), >=99%
4-Hydroxybenzoic acid, puriss., >=99.0% (T)
A858402
Q229970
46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9
J-660066
W-100004
4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%
2-3-4'-TRIHYDROXY-4-METHOXYBENZOPHENONE_met005
F2191-0237
Z104498098
2-3-DIHYDROXY-4-METHOXY-4'-ETHOXYBENZOPHENONE_met009
4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)
4-Hydroxybenzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
30729-36-3
Microorganism:

Yes

IUPAC name4-hydroxybenzoic acid
SMILESC1=CC(=CC=C1C(=O)O)O
InchiInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FormulaC7H6O3
PubChem ID135
Molweight138.12
LogP1.6
Atoms10
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationacids aromatic compounds phenols carboxylic acids alcohols benzenoids organic acids
CHEBI-ID30763
Supernatural-IDSN0087363

mVOC Specific Details

Boiling Point
DegreeReference
334 median
Volatilization
The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)
Soil Adsorption
Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.9X10-7 mm Hg at 25 deg C /Extrapolated/Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 4118 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4115 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4111 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 181719
MS-MS Spectrum 4114 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201353
MS-MS Spectrum 4117 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201351
MS-MS Spectrum 181720
MS-MS Spectrum 718 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4122 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201352
MS-MS Spectrum 4112 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 717 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4116 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179393
MS-MS Spectrum 716 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4124 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4113 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 179392
MS-MS Spectrum 181721
MS-MS Spectrum 4123 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179391
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311091423
Massbank Spectrum MSBNK-BAFG-CSL2311091424
Massbank Spectrum MSBNK-BAFG-CSL2311091425
Massbank Spectrum MSBNK-BAFG-CSL2311091426
Massbank Spectrum MSBNK-BAFG-CSL2311091427
Massbank Spectrum MSBNK-BAFG-CSL2311091428
Massbank Spectrum MSBNK-BAFG-CSL2311091429
Massbank Spectrum MSBNK-BAFG-CSL2311091430
Massbank Spectrum MSBNK-BAFG-CSL2311091431
Massbank Spectrum MSBNK-BAFG-CSL2311091432
Massbank Spectrum MSBNK-BAFG-CSL2311091433
Massbank Spectrum MSBNK-BAFG-CSL2311091434
Massbank Spectrum MSBNK-BAFG-CSL2311091435
Massbank Spectrum MSBNK-BAFG-CSL2311091436
Massbank Spectrum MSBNK-BAFG-CSL2311091437
Massbank Spectrum MSBNK-BAFG-CSL2311094200
Massbank Spectrum MSBNK-BAFG-CSL2311094201
Massbank Spectrum MSBNK-BAFG-CSL2311094202
Massbank Spectrum MSBNK-BAFG-CSL2311094203
Massbank Spectrum MSBNK-BAFG-CSL2311094204
Massbank Spectrum MSBNK-BAFG-CSL2311094205
Massbank Spectrum MSBNK-BAFG-CSL2311094206
Massbank Spectrum MSBNK-BGC_Munich-RP011901
Massbank Spectrum MSBNK-BGC_Munich-RP011902
Massbank Spectrum MSBNK-BGC_Munich-RP011903
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003521
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008414
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009473
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010315
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010824
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00140
Massbank Spectrum MSBNK-Kazusa-KZ000178
Massbank Spectrum MSBNK-Keio_Univ-KO000963
Massbank Spectrum MSBNK-Keio_Univ-KO000964
Massbank Spectrum MSBNK-Keio_Univ-KO000965
Massbank Spectrum MSBNK-Keio_Univ-KO000966
Massbank Spectrum MSBNK-Keio_Univ-KO000967
Massbank Spectrum MSBNK-MetaboLights-ML001751
Massbank Spectrum MSBNK-Osaka_Univ-OUF00425
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS032107
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS032108
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104007
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104008
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT103210
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT110400
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT203210
Massbank Spectrum MSBNK-RIKEN-PR010226
Massbank Spectrum MSBNK-RIKEN-PR100187
Massbank Spectrum MSBNK-RIKEN-PR100417
Massbank Spectrum MSBNK-RIKEN-PR100596

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaRahnella Aquatilisisolate from the rhizosphere soil of a 28-year-old Pinus massoniana in Nanning, Guangxi; stored in the typical Culture Preservation Center of ChinaKong et al. 2020
EukaryotaGanoderma Lucidumnanortheast PortugalHeleno et al. 2012
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Ostreatusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaLentinula Edodesnanortheast PortugalReis et al. 2012
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
EukaryotaCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaRahnella AquatilisLB mediaHS-SPME/GC-MSyes
EukaryotaGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSyes
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaLentinula EdodesMMN-mediumHPLC/PADyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes
EukaryotaCoprinus ComatusnaLC-MS/MSyes


(E)-3-phenylprop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
CINNAMIC ACID
TRANS-CINNAMIC ACID
140-10-3
621-82-9
3-Phenylacrylic acid
(E)-Cinnamic acid
trans-3-Phenylacrylic acid
Phenylacrylic acid
(E)-3-phenylprop-2-enoic acid
Zimtsaeure
E-Cinnamic Acid
3-Phenylpropenoic acid
trans-Cinnamate
2-Propenoic acid, 3-phenyl-, (2E)-
(2E)-3-phenylprop-2-enoic acid
3-phenylprop-2-enoic acid
Cinnamic acid, (E)-
Cinnamylic acid
trans-beta-Carboxystyrene
(2E)-3-Phenyl-2-propenoic acid
beta-Phenylacrylic acid
(E)-cinnamate
Benzeneacrylic acid
trans-3-Phenyl-2-propenoic acid
3-Phenyl-2-propenoic acid
Benzenepropenoic acid
FEMA No. 2288
CCRIS 3190
2-Propenoic acid, 3-phenyl-, (E)-
(E)-3-Phenyl-2-propenoic acid
t-Cinnamic acid
EINECS 205-398-1
MFCD00004369
NSC 44010
Benzylideneacetic acid
UNII-U14A832J8D
BRN 1905952
CINNAMIC ACIDUM
AI3-23709
Cinnamic acid, trans-
Kyselina skoricove
PhCH=CHCO2H
Acidum cinnamylicum
U14A832J8D
(2E)-2-Phenyl-2-propenoic acid
PHENYLETHYLENECARBOXYLIC ACID
NSC-9189
NSC-44010
Cinnamic acid(only trans)
NSC-623441
Heparin, lithium salt
(2E)-3-phenylacrylic acid
CHEMBL27246
Cinnamic acid (natural)
DTXSID5022489
CHEBI:27386
CHEBI:35697
NSC 9189
cinnamate
4-09-00-02002 (Beilstein Handbook Reference)
NCGC00165979-01
352431-48-2
EINECS 210-708-3
BRN 0507757
AI3-00891
CINNAMIC ACID (MART.)
CINNAMIC ACID [MART.]
DTXCID002489
CINNAMIC ACID (USP-RS)
CINNAMIC ACID [USP-RS]
(E)-3-phenylprop-2-enoate
CAS-140-10-3
.beta.-Phenylacrylic acid
343338-31-8
(E)-3-Phenylacrylic acid
DTXSID40110056
trans-Zimtsaeure
NSC 623441
trans cinnamic acid
cinnamic acid, (trans)-(E)-isomer
5-Thiazolamine?HCl
b-Phenylacrylic acid
Cinnamic acid, E-
Cinnamic Acid Natural
Cinnamic Acid1511
trans-b-Carboxystyrene
Cinnamicacid(onlytrans)
trans-3-Phenylacrylate
(E)-3-Phenylacrylate
E-3-phenylpropenoic acid
Trans-Cinnamic Acid,(S)
bmse000124
CINNAMIC ACID [MI]
SCHEMBL1332
trans-.beta.-Carboxystyrene
trans-Cinnamic acid, 97%
trans-Cinnamic acid, 99%
WLN: QV1U1R
(E)-3-phenyl-acrylic acid
3-phenyl-2E-propenoic acid
CINNAMIC ACID [FCC]
Zimtsaeure | trans-Cinnamate
CINNAMIC ACID [FHFI]
CINNAMIC ACID [INCI]
trans-3-Phenyl-2-propenoate
BIDD:ER0586
tert-.beta.-Phenylacrylic acid
trans-Cinnamic acid, >=99%
(2E)-2-Phenyl-2-propenoate
(2E)-3-Phenyl-2-propenoate
GTPL3203
CINNAMIC ACID [WHO-DD]
DTXCID9065316
BDBM16430
HY-N0610A
NSC9189
NSC44010
STR00363
trans-Cinnamic acid, >=99%, FG
Tox21_112279
Tox21_302137
BBL036895
NSC623441
s3677
STK286093
AKOS000118871
CCG-214473
CS-W020005
trans-Cinnamic acid, analytical standard
NCGC00165979-04
NCGC00165979-06
NCGC00255114-01
1ST40140
AC-34658
AS-75479
BP-20203
3-Phenylacrylic acid; -Phenylacrylic acid
DB-003797
DB-215130
C3412
NS00001286
EN300-19599
trans-Cinnamic acid, purum, >=99.0% (T)
C00423
D70605
EN300-306004
AB00374254-03
trans-cinnamic acid (trans-3-phenylacrylic acid)
trans-Cinnamic Acid [Matrix for MALDI-TOF/MS]
A833631
Q164785
SR-05000002380
trans-Cinnamic acid, natural, >=99%, FCC, FG
Q-100150
SR-05000002380-1
W-105037
F2191-0134
trans-Cinnamic Acid Zone Refined (number of passes:40)
trans-Cinnamic acid; Phenylacrylic acid;Cinnamylic acid
Z104474406
1BE36587-A165-4142-9340-18FFE3E03426
CINNAMIC ACID (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]
Cinnamic acid, United States Pharmacopeia (USP) Reference Standard
TRANS-CINNAMIC ACID (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]
InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6
Microorganism:

Yes

IUPAC name(E)-3-phenylprop-2-enoic acid
SMILESC1=CC=C(C=C1)C=CC(=O)O
InchiInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
FormulaC9H8O2
PubChem ID444539
Molweight148.16
LogP2.1
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids benzenoids carboxylic acids aromatic compounds organic acids
CHEBI-ID27386
Supernatural-IDSN0406189-02

mVOC Specific Details

Boiling Point
DegreeReference
298 median
MS-Links
MS-MS Spectrum 179668
MS-MS Spectrum 201728
MS-MS Spectrum 4932 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4925 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4926 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182001
MS-MS Spectrum 1325 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179667
MS-MS Spectrum 182003
MS-MS Spectrum 4924 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 1324 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4927 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4928 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201727
MS-MS Spectrum 201729
MS-MS Spectrum 4931 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179669
MS-MS Spectrum 182002
MS-MS Spectrum 1326 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_N109828_B8BB
Massbank Spectrum MSBNK-BGC_Munich-RP018301
Massbank Spectrum MSBNK-BGC_Munich-RP018302
Massbank Spectrum MSBNK-BGC_Munich-RP018303
Massbank Spectrum MSBNK-BGC_Munich-RP018311
Massbank Spectrum MSBNK-BGC_Munich-RP018312
Massbank Spectrum MSBNK-Kazusa-KZ000090
Massbank Spectrum MSBNK-Keio_Univ-KO000401
Massbank Spectrum MSBNK-Keio_Univ-KO000402
Massbank Spectrum MSBNK-Keio_Univ-KO000403
Massbank Spectrum MSBNK-Keio_Univ-KO000404
Massbank Spectrum MSBNK-Keio_Univ-KO000405
Massbank Spectrum MSBNK-RIKEN-PR010191
Massbank Spectrum MSBNK-RIKEN-PR100060
Massbank Spectrum MSBNK-RIKEN-PR100513
Massbank Spectrum MSBNK-RIKEN-PR303321
Massbank Spectrum MSBNK-RIKEN-PR303323
Massbank Spectrum MSBNK-RIKEN-PR303325
Massbank Spectrum MSBNK-RIKEN-PR303328
Massbank Spectrum MSBNK-RIKEN-PR303330
Massbank Spectrum MSBNK-RIKEN-PR303332
Massbank Spectrum MSBNK-RIKEN-PR303335
Massbank Spectrum MSBNK-RIKEN-PR303337
Massbank Spectrum MSBNK-RIKEN-PR303339

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaBjerkandera Adustan/aNASchulz and Dickschat 2007
ProkaryotaStereum SubpileatumNABirkinshaw et al. 1957
EukaryotaGanoderma Lucidumnanortheast PortugalHeleno et al. 2012
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Ostreatusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaLentinula Edodesnanortheast PortugalReis et al. 2012
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaBjerkandera Adustan/an/ano
ProkaryotaStereum Subpileatumno
EukaryotaGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSyes
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaLentinula EdodesMMN-mediumHPLC/PADyes
EukaryotaAgaricus BlazeinaHPLCyes


2-(2,5-dihydroxyphenyl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
Homogentisic acid
451-13-8
2,5-Dihydroxyphenylacetic acid
Alcapton
Homogentisate acid
Homogentisinic acid
2-(2,5-dihydroxyphenyl)acetic acid
homogentisate
(2,5-Dihydroxyphenyl)acetic acid
Benzeneacetic acid, 2,5-dihydroxy-
2,5-Dihydroxybenzeneacetic acid
2,5-Dihydroxy-alpha-toluic acid
Melanic acid
2,5-Dihydroxyphenylacetate
2,5-DHPOP
Acetic acid, (2,5-dihydroxyphenyl)-
BRN 2692860
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
2,5-Dihydroxy-.alpha.-toluic acid
NP8UE6VF08
MFCD00004324
NSC-88940
71694-00-3
2,5-dihydroxy-benzeneacetic acid
EINECS 207-192-7
NSC 88940
UNII-NP8UE6VF08
Homogentisinate
1ajp
4aq6
2,5-Dihydroxy-a-toluate
bmse000200
2,5-Dihydroxy-alpha-toluate
2,5-Dihydroxy-benzeneacetate
4-10-00-01506 (Beilstein Handbook Reference)
2,5-Dihydroxy-a-toluic acid
Homogentisic acid, crystalline
SCHEMBL155333
HOMOGENTISIC ACID [MI]
(2,5-dihydroxyphenyl)-Acetate
Benzeneacetic acid,5-dihydroxy-
DTXSID1060005
Acetic acid,5-dihydroxyphenyl)-
CHEBI:44747
2-(2,5-dihydroxyphenyl)aceticacid
(2,5-dihydroxyphenyl)-Acetic acid
NSC88940
s9352
Homogentisic acid, analytical standard
AKOS004910342
DB08327
1ST40047
AS-19326
SY051598
DB-020087
HY-113283
CS-0059508
D1050
NS00015132
C00544
T70932
A826718
Q416054
W-109536
5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB
HQ9
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
Microorganism:

No

IUPAC name2-(2,5-dihydroxyphenyl)acetic acid
SMILESC1=CC(=C(C=C1O)CC(=O)O)O
InchiInChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
FormulaC8H8O4
PubChem ID780
Molweight168.15
LogP0.5
Atoms12
Bonds2
H-bond Acceptor4
H-bond Donor3
Chemical Classificationacids benzenoids carboxylic acids phenols aromatic compounds organic acids
CHEBI-ID44747
Supernatural-IDSN0145024

mVOC Specific Details

MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes


(2,3,4-triacetyloxy-5-cyano-5-oxopentyl) Acetate

Compound Details

Synonymous names
Tetraacetyl-d-xylonic nitrile
UJBBVYYPLDKALG-UHFFFAOYSA-N
Microorganism:

No

IUPAC name(2,3,4-triacetyloxy-5-cyano-5-oxopentyl) acetate
SMILESCC(=O)OCC(C(C(C(=O)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InchiInChI=1S/C14H17NO9/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h12-14H,6H2,1-4H3
FormulaC14H17NO9
PubChem ID541568
Molweight343.29
LogP-0.4
Atoms24
Bonds12
H-bond Acceptor10
H-bond Donor0
Chemical Classificationnitriles esters nitrogen compounds
Supernatural-IDSN0371834

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusGC-MSno


2-nitrocyclooctan-1-one

Compound Details

Synonymous names
2-Nitrocyclooctanone
2-nitrocyclooctan-1-one
13154-28-4
SCHEMBL10953888
DTXSID401315290
EN300-23909491
Microorganism:

No

IUPAC name2-nitrocyclooctan-1-one
SMILESC1CCCC(=O)C(CC1)[N+](=O)[O-]
InchiInChI=1S/C8H13NO3/c10-8-6-4-2-1-3-5-7(8)9(11)12/h7H,1-6H2
FormulaC8H13NO3
PubChem ID10975936
Molweight171.19
LogP1.9
Atoms12
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationketones nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnanaÇağlarırmak et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaGC/MSno


3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic Acid

Compound Details

Synonymous names
HEMATOPORPHYRIN
Haematoporphyrin
14459-29-1
Hematoporphyrin IX
Photodyn
Hematoporphyrin I
Hemoporfin
NSC 59265
NSC59265
21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
NSC-59265
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
HP
NSC 267084
NSC-267084
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid
HBT6M5H379
CHEBI:36162
Hematoporphyrin_I
2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
MFCD00005077
2,4-Bis(1-hydroxyethyl)-1,3,5,8-tetramethyl-5,7-porphindipropionsaeure
1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid
7,12-Bis(1-hydroxyethyl)-2,8,13,17-tetramethyl-21H,23H-porphin-2,18-dipropionsaeure
Hematoporphyrins
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid
7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid
HP (VAN)
2, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
Hamatoporphyrin
Photosan 3
1,5,8-Tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic acid
21H,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
WLN: T D5 I5 N5-16-5 A D- I- N- AM D-N I-M N-NJ EYQ F J K2VQ O2VQ TYQ U
HpIX
EINECS 238-450-7
HAEMAPORPHYRIN
BRN 0078957
Spectrum_001204
Spectrum2_000436
Spectrum3_001110
Spectrum4_001942
Spectrum5_000763
HEMATOPORPHYRIN [MI]
HEMOPORFIN [WHO-DD]
UNII-HBT6M5H379
SCHEMBL15669
SCHEMBL15670
BSPBio_002820
KBioGR_002346
KBioSS_001684
SPBio_000452
CHEMBL317840
CHEMBL403729
SCHEMBL1649168
HEMATOPORPHYRIN [WHO-DD]
KBio2_001684
KBio2_004252
KBio2_006820
KBio3_002040
DTXSID00864508
GATIRTLNRJTHMO-AMPAVEGJSA-N
UJKPHYRXOLRVJJ-AMPAVEGJSA-N
HY-B0754
NSC267084
CCG-214649
MCULE-4681000542
SDCCGMLS-0066934.P001
2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl- (VAN)
NCGC00185009-01
NCGC00185009-02
AS-78345
Hematoporphyrin Base CAS 14459-29-1
PD148961
A808241
SR-05000002762
J-007971
SR-05000002762-1
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid
1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate
1,3,5,8-Tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic acid
3,3'-[7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl]dipropanoic acid
136752-88-0
21H,23H-PORPHINE-2,18-DIPROPANOIC ACID, 7(OR 12)-(1-HYDROXYETHYL)-12(OR 7)-(1-METHOXYETHYL)-3,8,13,17-TETRAMETHYL-
3-[(1Z,4Z,9Z,15Z)-18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
Photodyn and 8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid
Microorganism:

No

IUPAC name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
InchiInChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h
FormulaC34H38N4O6
PubChem ID11103
Molweight598.7
LogP2.1
Atoms44
Bonds8
H-bond Acceptor8
H-bond Donor6
Chemical Classificationalcohols organic acids carboxylic acids heterocyclic compounds nitrogen compounds
CHEBI-ID36162
Supernatural-IDSN0184183

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusGC-MSno


Compound Details

Synonymous names
Oxirane
ETHYLENE OXIDE
75-21-8
Epoxyethane
1,2-Epoxyethane
Oxacyclopropane
Dihydrooxirene
Oxidoethane
Oxyfume
Ethene oxide
Dimethylene oxide
Amprolene
Anprolene
Anproline
Aethylenoxid
1,2-Epoxyaethan
Merpol
Oxiran
Oxyfume 12
T-Gas
Oxirene, Dihydro-
Ethyleenoxide
Oxiraan
Ethox
Etylenu tlenek
FEMA No. 2433
oxyde d'ethylene
Rcra waste number U115
Caswell No. 443
Qazi-ketcham
ETO
NCI-C50088
Etilene (ossido di)
alpha,beta-Oxidoethane
CCRIS 297
Ethylene (oxyde d')
ENT-26263
ethyleneoxy
HSDB 170
UN 1040
CHEBI:27561
Oxiranyl radical
UNII-JJH7GNN18P
JJH7GNN18P
EINECS 200-849-9
EPA Pesticide Chemical Code 042301
E.O.
AI3-26263
CIBA-GEIGY 9138
DTXSID0020600
EC 200-849-9
epoxide or oxirane
Sterilizing gas ethylene oxide 100%
Oxirane; Ethylene oxide
Oxiraan [Dutch]
ETHYLENE OXIDE (IARC)
ETHYLENE OXIDE [IARC]
ETHYLENE OXIDE (MART.)
ETHYLENE OXIDE [MART.]
Aethylenoxid [German]
Ethyleenoxide [Dutch]
ethyleneoxide
ethylenoxide
Etylenu tlenek [Polish]
Oxide, Ethylene
1,2-Epoxyaethan [German]
1,2-Epoxy ethane
Ethylene (oxyde d') [French]
Ethylene Oxide 1000 microg/mL in Triacetin
Etilene (ossido di) [Italian]
UN1040
RCRA waste no. U115
monooxirane
Oxiranyl
ethylene-oxide
epoxy ethane
Caswell no 443
Fema no 2433
Epitope ID:116215
.alpha.,.beta.-Oxidoethane
ETHYLENE OXIDE [MI]
DTXCID60600
ETHYLENE OXIDE [FHFI]
ETHYLENE OXIDE [HSDB]
Ethylene oxide, >=99.5%
Ethylene oxide, >=99.9%
ALPHA, BETA-OXIDOETHANE
CHEMBL1743219
ETHYLENE OXIDE [WHO-DD]
DTXSID30185475
Ethylene oxide, purum, >=99.8%
c0527
MFCD00014482
AKOS009031564
USEPA/OPP Pesticide Code: 042301
E0647
E0689
E0690
E0692
E0693
InChI=1/C2H4O/c1-2-3-1/h1-2H
NS00005032
C06548
D03474
Q407473
Ethylene oxide 50000 microg/mL in Dichloromethane
Ethylene oxide 10000 microg/mL in Dimethylsulfoxide
E O
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C [UN1040] [Poison gas]
Microorganism:

Yes

IUPAC nameoxirane
SMILESC1CO1
InchiInChI=1S/C2H4O/c1-2-3-1/h1-2H2
FormulaC2H4O
PubChem ID6354
Molweight44.05
LogP-0.1
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationcyclic ethers epoxides heterocyclic compounds ethers
CHEBI-ID27561
Supernatural-IDSN0140791

mVOC Specific Details

Boiling Point
DegreeReference
10.6 °C peer reviewed
Volatilization
The Henry's Law constant for ethylene oxide is 1.48X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene oxide is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). Ethylene oxide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.31X10+3 mm Hg(3). Although no data on the volatilization of ethylene oxide from soil could be found, a study of the dissipation of ethylene oxide from fumigated commodities gave half-life values of 4 hr to 17.5 days(4).
Literature: (1) Conway RA et al; Environ Sci Technol 17:107-112 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1985) (4) Bogyo DA et al; Investigations of Selected Potential Environmental Contaminants: Epoxides. USEPA-560/11-80-005 p. 70-90 (1980)
Soil Adsorption
Koc of ethylene oxide was reported to be 2.20(1). According to a classification scheme(2), this estimated Koc value suggests that ethylene oxide is expected to have very high mobility in soil(SRC).
Literature: (1) Chu W, Chan KH; Sci Total Environ 248: 1-10 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1,310 mm Hg at 25 deg C (extrapolated)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Toyonensisisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaPleurotus Ostreatusnawidespread in many temperate and subtropical forests throughout the world, saprobeLo Cantore et al. 2015
MicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus ToyonensisTSB mediaSPME/GC-MSno
EukaryotaPleurotus OstreatusMEASPME-GCno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


Ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Compound Details

Synonymous names
ethyl cholate
47676-48-2
Ethyl iso-allocholate
cholic acid ethyl ester
UNII-1AB03YEQ1S
1AB03YEQ1S
EINECS 256-328-1
ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren
Ethyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
Ethyl 3,7,12-trihydroxycholan-24-oate
5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER
SCHEMBL5428082
DTXSID50963898
FPDXMWHJGOCDQJ-HZAMXZRMSA-N
AKOS024278936
ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate
Ethyl 3,7,12-trihydroxycholan-24-oate #
NS00058235
Q27252154
5BETA-CHOLANICACID-3ALPHA,7ALPHA,12ALPHA-TRIOLETHYLESTER
5.BETA.-CHOLANIC ACID-3.ALPHA.,7.ALPHA.,12.ALPHA.-TRIOL ETHYL ESTER
Cholan-24-oic acid, 3,7,12-trihydroxy-, ethyl ester, (3?,5?,7?,12?)-; Cholic acid, ethyl ester (6CI); Ethyl cholate; Cholic Acid Ethyl Ester
Microorganism:

No

IUPAC nameethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InchiInChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18
FormulaC26H44O5
PubChem ID6452096
Molweight436.6
LogP4.3
Atoms31
Bonds6
H-bond Acceptor5
H-bond Donor3
Chemical Classificationalcohols steroids esters
Supernatural-IDSN0091732-04

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusGC-MSno


Hexadecane

Mass-Spectra

Compound Details

Synonymous names
HEXADECANE
n-Hexadecane
544-76-3
Cetane
n-Cetane
Hexadekan
Cetan
Zetan
CCRIS 5833
HSDB 6854
F8Z00SHP6Q
NSC 7334
EINECS 208-878-9
BRN 1736592
AI3-06522
UNII-F8Z00SHP6Q
MFCD00008998
DTXSID0027195
CHEBI:45296
HEXADECANE, N-
NSC-7334
PARAFOL 16-97
DTXCID607195
Hexadecane-1-D 98 atom % d
EC 208-878-9
4-01-00-00537 (Beilstein Handbook Reference)
hexadecan
Pentadecane, methyl-
Hexadecane, analytical standard
CH3-(CH2)14-CH3
CH3-[CH2]14-CH3
CNS
Hexadecane; Cetane; NSC 7334; S 6 (alkane); n-Cetane; n-Hexadecane
Hexadecane solution
n-Hexadecane 10 microg/mL in Acetone
Hexadecane, >=99%
HEXADECANE [HSDB]
HEXADECANE [INCI]
Hexadecane, p.a., 99%
UNII: F8Z00SHP6Q
Hexadecane_RamanathanGurudeeban
CHEMBL134994
QSPL 025
QSPL 078
QSPL 116
Hexadecane, anhydrous, >=99%
NSC7334
Hexadecane, ReagentPlus(R), 99%
Tox21_300485
LMFA11000577
STL453674
AKOS025212855
Hexadecane, purum, >=98.0% (GC)
NCGC00164132-01
NCGC00164132-02
NCGC00254306-01
AS-56424
CAS-544-76-3
SY010655
DB-052582
Hexadecane, Vetec(TM) reagent grade, 98%
CS-0152222
H0066
NS00009955
S0288
D97389
A830206
Q150843
5166841B-BF92-4A7D-8CEF-0B01B374ED0E
InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H
Microorganism:

Yes

IUPAC namehexadecane
SMILESCCCCCCCCCCCCCCCC
InchiInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
FormulaC16H34
PubChem ID11006
Molweight226.44
LogP8.3
Atoms16
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID45296
Supernatural-IDSN0061743

mVOC Specific Details

Boiling Point
DegreeReference
286.9 °C peer reviewed
Volatilization
The Henry's Law constant for hexadecane is estimated as 21 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00149 mm Hg(1), and water solubility, 2.1X10-5 mg/L(2). This Henry's Law constant indicates that hexadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is approximately 24 months if adsorption is considered(4). n-Hexadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Taylor & Francis, Washington, DC (1999) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexadecane can be estimated to be 53,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that hexadecane is expected to be immobile in soil(SRC). From the experimental value of Freundlich adsorption constants and organic carbon contents in three Canadian soils (Wendover 16.2% OC; Vaudreil 10.0% OC; Grimsby 1.0% OC)(3), Koc values can be estimated to be in the range of approximately 50-400(SRC). The experimental data of other investigators suggest that less than 20% of hexadecane from solution is adsorbed in soil, sludge and sediment(4-6). However, in all the adsorption experiments(3-6), the concentration of hexadecane solution used for the adsorption study far exceeded the aqueous solubility of hexadecane making the results questionable(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 17, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (4) Meyers PA, Quinn JG; Nature 244: 23-4 (1973) (5) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1985) (6) Lee RF; pp. 611-6 in Proc 1977 Oil Spill Conf. New Orleans, LA: American Petroleum Institute (1977)
Vapor Pressure
PressureReference
0.00149 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaPythium OligandrumN/APythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.Sheikh et al. 2023
ProkaryotaPseudomonas FluorescensPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas FluorescensPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotion and ISRrhizosphereJishma et al. 2017
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaBacillus Amyloliquefaciensstimulate growth of Solanum tuberosumcommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Myotisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Cereuspromote fungal hypocrellin A production in Shiraia sp. S9isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)Xu et al. 2022
ProkaryotaCyanobacteria Sp.n/aNASchulz and Dickschat 2007
ProkaryotaBacillus Simplexn/aNAGu et al. 2007
ProkaryotaBacillus Subtilisn/aNAGu et al. 2007
ProkaryotaBacillus Weihenstephanensisn/aNAGu et al. 2007
ProkaryotaMicrobacterium Oxydansn/aNAGu et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAGu et al. 2007
ProkaryotaStreptomyces Lateritiusn/aNAGu et al. 2007
ProkaryotaSerratia Marcescensn/aNAGu et al. 2007
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaBacillus Megateriumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
Saccharomyces CerevisiaeQin et al. 2024
Staphylococcus AureusWang et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
ProkaryotaPseudomonas FluorescensNBGS-MSno
ProkaryotaPseudomonas FluorescensMR-VP brothGS-MSno
ProkaryotaPseudomonas RhodesiaeNBGS-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaPleurotus OstreatusGC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaBacillus AmyloliquefaciensMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB mediaSPME/GC-MSno
ProkaryotaBacillus MycoidesMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia FonticolaMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaPseudomonas AzotoformansM+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSyes
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaArthrobacter AgilisLB mediumSPME-GC/MSno
ProkaryotaBacillus MegateriumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno