Results for:
Species: Agaricus blazei

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

Mass-Spectra

Compound Details

Synonymous names
PHENYLETHYLENECARBOXYLIC ACID
Benzenepropenoic acid
Benzylideneacetic acid
Acidum cinnamylicum
Benzeneacrylic acid
Zimtsaeure
Phenylacrylic acid
WBYWAXJHAXSJNI-VOTSOKGWSA-N
Cinnamylic acid
Isocinnamic acid
PhCH=CHCO2H
trans-beta-Carboxystyrene
trans-Cinnamate
trans-Zimtsaeure
beta-Phenylacrylic acid
CINNAMIC ACID
trans-b-Carboxystyrene
Cinnamic Acid Natural
trans-3-Phenylpropensaeure
trans cinnamic acid
TRANS-CINNAMIC ACID
Zimtsaeure | trans-Cinnamate
3-Phenylpropenoic acid
trans-3-Phenylacrylate
3-Phenylacrylic acid
E-Cinnamic Acid
t-Cinnamic acid
trans-3-Phenylacrylic acid
trans-Cinnamic acid, analytical standard
AC1L9GI1
AC1Q5T9E
AC1Q71HQ
E-3-phenylpropenoic acid
Zimtsaeure [German]
Kyselina skoricove [Czech]
SCHEMBL1332
trans-.beta.-Carboxystyrene
.beta.-Phenylacrylic acid
GTPL3203
M182
(E)-cinnamate
CHEMBL27246
Cinnamic acid (natural)
NSC9189
PubChem13612
BDBM16430
HMDB00930
N1877
tert-.beta.-Phenylacrylic acid
AS07055
BIDD:ER0586
LS00072
NE10311
NSC44010
RP17351
STR00363
WLN: QV1U1R
(E)-Cinnamic acid
3-Phenyl-2-propenoic acide
3-phenyl-2E-propenoic acid
bmse000124
C00423
C10438
CCRIS 3190
Cinnamic acid, E-
trans-3-Phenyl-2-propenoate
trans-Cinnamic acid, >=99%
U14A832J8D
(E)-3-Phenylacrylate
3-Phenyl-2-propenoic acid
3-phenylprop-2-enoic acid
AK114507
BT000153
DTXSID5022489
LS-2626
NSC 9189
NSC-9189
NSC623441
OR034426
OR195269
SBB028745
ST097455
STK286093
trans-Cinnamic acid, 97%
trans-Cinnamic acid, 99%
A833631
CHEBI:27386
CHEBI:35697
Cinnamic acid, United States Pharmacopeia (USP) Reference Standard
DSSTox_CID_2489
trans-3-Phenyl-2-propenoic acid
UNII-U14A832J8D
(E)-3-Phenylacrylic acid
4CN-0914
AB1002037
AJ-68078
AK-47839
AN-21994
AN-23168
BP-20203
DSSTox_GSID_22489
KB-61966
KB-76099
LS-54015
NSC 44010
NSC-44010
SC-24646
DSSTox_RID_76603
MFCD00004369
ZINC16051516
(2E)-3-phenylacrylic acid
AI3-00891
AI3-23709
CCG-214473
DB-003797
NSC-623441
RTR-005227
RTR-021011
ST24024695
TR-005227
TR-021011
AKOS000118871
I01-8768
Q-100150
S01-0256
W-105037
(E)-3-phenyl-acrylic acid
BRN 0507757
BRN 1905952
FEMA No. 2288
FT-0623829
FT-0655071
trans-Cinnamic acid, >=99%, FG
Cinnamic acid, (E)-
Tox21_112279
Tox21_302137
(E)-3-phenylprop-2-enoate
140-10-3
621-82-9
F2191-0134
(2E)-2-Phenyl-2-propenoate
(2E)-3-Phenyl-2-propenoate
(E)-3-Phenyl-2-propenoic acid
(E)-3-phenylprop-2-enoic acid
9045-22-1
NCGC00165979-01
NCGC00255114-01
AB00374254-03
CAS-140-10-3
EINECS 205-398-1
EINECS 210-708-3
(2E)-2-Phenyl-2-propenoic acid
(2E)-3-Phenyl-2-propenoic acid
(2E)-3-phenylprop-2-enoic acid
63938-16-9
SR-05000002380
trans-Cinnamic acid, 99% 100g
MolPort-000-881-745
trans-Cinnamic acid, natural, >=99%, FCC, FG
SR-05000002380-1
trans-Cinnamic acid, purum, >=99.0% (T)
2-Propenoic acid, 3-phenyl-, (E)-
4-09-00-02002 (Beilstein Handbook Reference)
2-Propenoic acid, 3-phenyl-, (2E)-
1BE36587-A165-4142-9340-18FFE3E03426
InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6
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
Molweight148.161
LogP2.14
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Acids Alkenes carboxylic acids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
Fungi Stereum SubpileatumBirkinshaw et al 1957
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adustan/an/a
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
Fungi Stereum Subpileatumno


Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Benzenecarboxylate
Carboxypolystyrene
Benzenemethanoate
Benzeneformate
Carboxybenzene
benzenecarboxylic acid
Benzenemethanoic acid
Benzoesaeure
phenylcarboxy
Phenylcarboxylic acid
Phenylformate
Benzenemethonic acid
Benzoicacid
Benzeneformic acid
Diacylate
Dracylate
Kyselina benzoova
phenylformic acid
Retardex
Tennplas
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Acide benzoique
Aromatic carboxylic acid
Benzoesaeure GK
Benzoesaeure GV
Acido benzoico
Aromatic acid
Benzoic acid,medicinal
Diacylic acid
Dracylic acid
Oracylic acid
Phenyl carboxylic acid
ScavengePore™ benzoic acid
benzoic acid
Benzoic acid Natural
BOX
Natural Benzoic Acid
Retarded BA
Retarder BA
Retarder BAX
Salvo liquid
Salvo powder
Solvo powder
Unisept BZA
Flowers of benjamin
Flowers of benzoin
phenyl formic acid
Sodium benzoic acid
Tenn-Plas
1gyx
1kqb
Benzoic Acid USP
Benzoic acid, analytical standard
MP Benzoic acid
8SKN0B0MIM
Benzoesaeure [German]
CHEMBL541
Salvo, liquid
Solvo, powder
AC1L18SV
AC1Q73KP
Benzoic acid, meets USP testing specifications
BENZOIC ACID, ACS
Benzoic acid, ammonium salt
Benzoic acid, tech
C7H6O2
HA 1
NSC149
SCHEMBL1378
UNII-8SKN0B0MIM
WLN: QVR
Acide benzoique [French]
Acido benzoico [Italian]
E210
K073
KSC352Q8R
Kyselina benzoova [Czech]
ZINC1011
ACMC-1BI02
ARONIS27062
Benzoate (VAN)
Benzoic acid (natural)
Benzoic acid / Benzoate
NSC7918
B0062
B2635
BENZOIC ACID- D5
Benzoic acid, pharmaceutical secondary standard; traceable to USP
CTK2F2888
HMDB01870
HSDB 704
AS04617
Benzoic acid, tech.
BIDD:ER0597
DB03793
LS-280
LS41489
NE10192
NSC 149
NSC-149
RL04514
SAMPL4, O1
BDBM197302
Benzoic acid (TN)
BENZOIC ACID,99%,EXTRA PURE
bmse000300
C00180
C00539
CCRIS 1893
D00038
DSSTox_CID_143
E 210
HMS2092F18
HMS2267D03
HMS3652B03
AK109354
Benzoic acid [USAN:JAN]
Benzoic acid, European Pharmacopoeia (EP) Reference Standard
BS-3752
BT000118
DTXSID6020143
NSC758203
OR033950
OR320218
OR321743
SBB040515
STK301730
A835250
Benzoic acid [USP:JAN]
CHEBI:30746
PHENYL, 4-CARBOXY-
4CN-0999
AB1002068
AI3-0310
AJ-07949
AN-22195
AN-23749
ANW-35104
ANW-44013
Benzoic acid, United States Pharmacopeia (USP) Reference Standard
BP-30148
DSSTox_GSID_20143
KB-75310
SC-46861
TRA0015745
TRA0068106
Caswell No. 081
DSSTox_RID_75396
MFCD00002398
MFCD03456189
AI3-03710
Benzoic acid, purified by sublimation, >=99%
CCG-213088
DB-029471
HA 1 (acid)
NSC-758203
RT-004576
RTR-032704
ST24030107
ST45061539
TR-035735
AKOS000119619
Benzoic acid (JP17/USP)
Benzoic acid, AR, >=99%
Benzoic acid, LR, >=99%
Benzoic acid, tested according to Ph.Eur.
EPA Pesticide Chemical Code 009101
Epitope ID:139965
I01-1943
Z57127480
Benzoic acid, Standard for quantitative NMR, TraceCERT(R)
FEMA No. 2131
FT-0622705
MLS002415717
SMR001252220
65-85-0
Tox21_202403
Tox21_300180
Benzoic acid, ReagentPlus(R), 99%
F2191-0092
CAS-65-85-0
Melting point standard 121-123C, analytical standard
8013-63-6
Benzoic acid (7CI,8CI,9CI)
Benzoic acid, ACS reagent, >=99.5%
MCULE-4467353796
NCGC00091886-01
NCGC00091886-02
NCGC00091886-03
NCGC00254112-01
NCGC00259952-01
AB00949635_05
AB00949635_06
EINECS 200-618-2
Benzoic acid, 99% 250g
Benzoic acid, SAJ special grade, >=99.5%
Pharmakon1600-01503001
606-EP2269610A2
606-EP2269988A2
606-EP2270002A1
606-EP2270006A1
606-EP2270008A1
606-EP2270009A1
606-EP2270010A1
606-EP2270011A1
606-EP2270114A1
606-EP2272822A1
606-EP2272827A1
606-EP2272848A1
606-EP2274983A1
606-EP2275105A1
606-EP2275401A1
606-EP2275413A1
606-EP2277507A1
606-EP2277848A1
606-EP2277867A2
606-EP2277870A1
606-EP2277879A1
606-EP2277881A1
606-EP2280003A2
606-EP2280010A2
606-EP2281559A1
606-EP2281563A1
606-EP2281812A1
606-EP2281819A1
606-EP2281823A2
606-EP2284146A2
606-EP2284147A2
606-EP2284149A1
606-EP2284160A1
606-EP2284165A1
606-EP2284169A1
606-EP2284178A2
606-EP2284179A2
606-EP2286795A1
606-EP2287153A1
606-EP2287156A1
606-EP2287161A1
606-EP2287162A1
606-EP2287165A2
606-EP2287166A2
606-EP2289510A1
606-EP2289876A1
606-EP2289883A1
606-EP2289890A1
606-EP2292592A1
606-EP2292597A1
606-EP2292617A1
606-EP2292619A1
606-EP2292620A2
606-EP2292621A1
606-EP2292624A1
606-EP2295401A2
606-EP2295402A2
606-EP2295416A2
606-EP2295418A1
606-EP2295424A1
606-EP2295426A1
606-EP2295427A1
606-EP2295429A1
606-EP2295433A2
606-EP2295438A1
606-EP2295550A2
606-EP2298734A2
606-EP2298735A1
606-EP2298742A1
606-EP2298744A2
606-EP2298748A2
606-EP2298755A1
606-EP2298758A1
606-EP2298759A1
606-EP2298772A1
606-EP2298776A1
606-EP2298783A1
606-EP2301536A1
606-EP2301538A1
606-EP2301911A1
606-EP2301924A1
606-EP2301925A1
606-EP2301929A1
606-EP2301931A1
606-EP2301935A1
606-EP2301937A1
606-EP2301939A1
606-EP2301940A1
606-EP2305250A1
606-EP2305257A1
606-EP2305646A1
606-EP2305651A1
606-EP2305659A1
606-EP2305662A1
606-EP2305664A1
606-EP2305668A1
606-EP2305669A1
606-EP2305672A1
606-EP2305674A1
606-EP2305675A1
606-EP2305679A1
606-EP2305687A1
606-EP2308833A2
606-EP2308839A1
606-EP2308848A1
606-EP2308851A1
606-EP2308854A1
606-EP2308857A1
606-EP2308858A1
606-EP2308861A1
606-EP2308865A1
606-EP2308873A1
606-EP2308875A1
606-EP2308877A1
606-EP2311455A1
606-EP2311801A1
606-EP2311802A1
606-EP2311803A1
606-EP2311807A1
606-EP2311809A1
606-EP2311810A1
606-EP2311811A1
606-EP2311815A1
606-EP2311816A1
606-EP2311817A1
606-EP2311818A1
606-EP2311831A1
606-EP2311842A2
606-EP2314295A1
606-EP2314579A1
606-EP2314584A1
606-EP2314588A1
606-EP2314593A1
606-EP2316457A1
606-EP2316458A1
606-EP2316459A1
606-EP2316825A1
606-EP2316826A1
606-EP2316827A1
606-EP2316828A1
606-EP2316836A1
606-EP2371814A1
606-EP2371831A1
606-EP2372017A1
606-EP2374788A1
606-EP2377845A1
Benzoic acid, SAJ first grade, >=99.5%
Benzoic acid, Vetec(TM) reagent grade, 98%
SR-05000001919
117500-35-3
331473-08-6
SBI-0206720.P001
MolPort-000-871-563
Benzoic acid, >=99.5%, FCC, FG
S4161,65-85-0
Benzoic acid, p.a., 99.5%
SR-05000001919-1
Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard
S4162,121-54-0
Benzoic acid, natural, >=99.5%, FCC, FG
Benzoic acid on polystyrene, 1.6-2.1 mmol/g
Benzoic acid, for calorimetrical determination (approx. 26460 J/g)
Benzoic acid, USP, 99.5-100.5%
0BE368DC-6DE6-4927-AECF-E4BB2968A4A0
Benzoic acid, puriss. p.a., ACS reagent, 99.9%
Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester
Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%
Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)
ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked
Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked
Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
IUPAC namebenzoic acid
SMILESC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
FormulaC7H6O2
PubChem ID243
Molweight122.123
LogP1.63
Atoms15
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids benzenoids

mVOC Specific Details

Volatilization
A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized 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. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)
Soil Adsorption
Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)
Vapor Pressure
PressureReference
7.0X10-4 mm Hg at 25 deg CMcEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
MS-Links
MS-MS Spectrum 1757 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5517 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1756 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5514 - EI-B (HITACHI RMU-7) Positive
MS-MS Spectrum 180881
MS-MS Spectrum 178562
MS-MS Spectrum 5521 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 180880
MS-MS Spectrum 1758 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5516 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 5515 - EI-B (HITACHI RMU-6E) Positive
MS-MS Spectrum 180879
MS-MS Spectrum 5519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178561
MS-MS Spectrum 5518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178560
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2019
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2032
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Mass-Spectra

Compound Details

Synonymous names
Cianidanolum
Dexcyanidanol
Biocatechin
Catechinate
Catechuate
Cianidanol
Cyanidanol
Procyanidin polymer
CATECHIN
Catergen
Cianidol
PFTAWBLQPZVEMU-DZGCQCFKSA-N
Transepar
Catechinic acid
Catechu
Gambier
Catechuic acid
Katha
Zyma
KXN
D-Catechin
D-Catechol
Catechine dl-form
Cyanidanol-3
AC1L1S8M
CATECHIN, D
Teafuran 30A
Catechin (flavan)
Catechol (flavan)
4c94
Cianidanolum [INN-Latin]
Prestwick_998
6282AF
KB 53
KB-53
NSC2819
SCHEMBL19741
8R1V1STN48
BDBM23416
BDBM60836
Cianidanol [INN:JAN]
Cutch (dye)
HMDB02780
HMS502A09
BIDD:ER0378
C15H14O6
CHEMBL311498
LP00219
Sunkatol No. 1
TNP00270
2,3-trans-catechin
C06562
CCRIS 6855
HMS1570A05
HMS1570D15
HMS2097A05
HMS3260L19
UNII-8R1V1STN48
ZINC119983
(+)-Cianidanol
(+)-Cyanidanol
2,3-Dihydro-4-desoxoquercetin
BC202817
BT000433
CS-3759
DR001090
DTXSID3022322
Epicatechin-(-)
HE314273
HE349313
HY-N0898
ND-0342
NSC 2819
NSC-2819
NSC755824
ST057176
ZB004048
(+)-catechin
(+)-Catechol
A809512
C 1251
Catechol (+)
CHEBI:15600
Spectrum_000395
Z 7300
(+)-Catechin Hydrate
AC-11608
AJ-11643
AK-77017
AN-44045
ANW-46737
AX8035583
BSPBio_000643
BSPBio_001624
CCG-40007
KBioGR_002245
KBioSS_000875
LS-39923
LS-53711
SC-46023
ST2407915
LMPK12020001
MFCD00075649
MFCD00149354
NINDS_000647
Prestwick0_000642
Prestwick0_000817
Prestwick1_000642
Prestwick1_000817
Prestwick2_000642
Prestwick2_000817
Prestwick3_000642
SPBio_000033
SPBio_002564
SPBio_002634
Spectrum2_000167
Spectrum3_000242
Spectrum4_001763
Spectrum5_000345
UNII-5J4Y243W61 component PFTAWBLQPZVEMU-DZGCQCFKSA-N
ZINC00119983
(+)-Catechin, analytical standard
(2R,3S)-Catechin
AI3-22757
C.I. Natural Brown 3
cid_107957
NSC-755824
ST24039239
TC-135482
( -)-Catechin
ACon1_001489
AKOS015960546
BPBio1_000709
D-(+)-Catechin
DivK1c_000647
Epitope ID:116872
KBio1_000647
KBio2_000875
KBio2_003443
KBio2_006011
KBio3_001124
Lopac0_000219
Q-100183
(+)-Cyanidanol-3
EU-0100219
FT-0636422
IDI1_000647
MLS001056745
SMR000326724
(+)-Cyanidol-3
trans3,3,4,5,7 pentahydroxyflavane
NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)
NCI60_002303
Tox21_500219
YK-85 Light Yellow Powder 85
(+/-)-Catechin
154-23-4
3,3',4',5,7-Pentahydroxyflavane
321-01-7
catechin, (+)-
(+)-Cyanidan-3-ol
(+/-)-Catechin hydrate
Catechin-(+,-) hydrate
4211-28-3
5323-80-8
7295-85-4
MCULE-1532117250
NCGC00017331-01
NCGC00017331-02
NCGC00017331-03
NCGC00017331-04
NCGC00017331-05
NCGC00093689-01
NCGC00093689-02
NCGC00093689-03
NCGC00260904-01
3,3',4',5,7 Cflavanpentol
3,3',4',5,7-Flavanpentol
AB00051886_13
EINECS 205-825-1
EINECS 230-731-2
16198-00-8
Pharmakon1600-00210205
SDCCGMLS-0066526.P001
3-Cyanidanol, (+)-
SR-01000075742
(+)-Catechin, United States Pharmacopeia (USP) Reference Standard
100786-01-4
159761-73-6
225937-10-0
SBI-0050207.P003
MolPort-001-740-277
(2R,3S)-(+)-Catechin
SR-01000075742-14
2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol
(+)-3,3'4',5,7-flavanepentol
2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #
trans-(+)-3,3',4',5,7-Flavanpentol
(2R,3S)-3,3',4',5,7-Flavanpentol
BRD-K58736316-001-07-9
( )-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol
(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
D4A04A57-7609-451F-A446-53F4DFAD15F5
(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate
(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
2-(3,4-dihydroxyphenyl)-3,4-dihydro-(2r-trans)-2h-1-benzopyran-7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3-4-dihydro-2H-1-benzopyran-3,5,7-triol
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R-trans)
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;hydrate
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
[2r,3s]-2-[3,4-dihydroxyphenyl]-3,4-dihydro-1[2h]-benzopyran-3,4,7-triol
2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
2H-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-
InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s
IUPAC name(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InchiInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
FormulaC15H14O6
PubChem ID9064
Molweight290.271
LogP1.8
Atoms35
Bonds37
H-bond Acceptor6
H-bond Donor5
Chemical Classificationflavonoids alcohols

mVOC Specific Details

MS-Links
MS-MS Spectrum 179498
MS-MS Spectrum 5796 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 2129 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179497
MS-MS Spectrum 5795 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179496
MS-MS Spectrum 201474
MS-MS Spectrum 201477
MS-MS Spectrum 226450
MS-MS Spectrum 201476
MS-MS Spectrum 181824
MS-MS Spectrum 201473
MS-MS Spectrum 181825
MS-MS Spectrum 201478
MS-MS Spectrum 201471
MS-MS Spectrum 2128 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201472
MS-MS Spectrum 226448
MS-MS Spectrum 226447
MS-MS Spectrum 201475
MS-MS Spectrum 181826
MS-MS Spectrum 226451
MS-MS Spectrum 226449
MS-MS Spectrum 2130 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 226446

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiLentinus EdodesnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BlazeinaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiLentinus EdodesnaHPLCYes


3,4,5-trihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
GALLICACID
LNTHITQWFMADLM-UHFFFAOYSA-N
gallate
gallic acid for microelectronic industrial
Gallicum acidum
Kyselina gallova
GALOP
Gallic acid
GALLIC ACID ANHYDROUS
GDE
Gallic Acid Hydrate
Gallic acid polymer
Pyrogallol-5-carboxylic acid
Gallic acid tech.
Gallic acid, tech
3,5-Trihydroxybenzoic acid
AC1Q732X
AC1Q732Y
GTPL5549
KSC175M1R
Kyselina gallova [Czech]
ZINC1504
ACMC-20aku5
ARONIS23903
CG0029
Gallic Acid, F
SCHEMBL15012
CTK0H5618
G0011
HMDB05807
N1830
SPECTRUM210369
T7419
3,4,5-Trihydroxybenzoate
AC1L1934
BIDD:ER0374
CHEMBL288114
CPD-183
Gallic acid, tech.
Kyselina 3,4,5-trihydroxybenzoova
LS-870
NSC20103
NSC36997
RP23206
632XD903SP
bmse000389
C01424
CCRIS 5523
DSSTox_CID_650
Gallic acid [NF]
HMS1923K07
HMS2091A07
HSDB 2117
(?)-Gallic acid
AC-1206
BBL009937
BC200279
BT000209
CA007911
DNC007143
DTXSID0020650
EBD679760
Jsp002851
NSC674319
NSC755825
OR182652
PS-8710
SBB008781
ST083487
STK298718
3,4,5-Trihydroxybenzoic acid
CHEBI:30778
SpecPlus_000307
Spectrum_000342
UNII-632XD903SP
3,4,5-trihydroxy-Benzoate
4CN-0954
AB1002218
AJ-08037
AK-65266
AN-15162
BSPBio_001668
CCG-38670
DSSTox_GSID_20650
Gallic acid, certified reference material, TraceCERT(R)
KBioGR_002008
KBioSS_000822
NSC 20103
NSC-20103
NSC-36997
SC-46383
ST2404570
BB_SC-2795
BDBM50085536
Benzoic acid,4,5-trihydroxy-
DSSTox_RID_75711
MFCD00002510
SPBio_000617
Spectrum2_000399
Spectrum3_000254
Spectrum4_001544
Spectrum5_000108
WLN: QVR CQ DQ EQ
3,4,5-Trihydroxybenzoic acid, anhydrous
AI3-16412
NSC 674319
NSC-674319
NSC-755825
RTR-020762
TR-020762
3,4,5-trihydroxy-Benzoic acid
3,4,5-Trihydroxybenzoic acid;
AKOS000119625
DivK1c_006403
I14-9302
KBio1_001347
KBio2_000822
KBio2_003390
KBio2_005958
KBio3_001168
Oprea1_087792
Q-201146
3,4,5-Trihydroxybenzoate, X
BRN 2050274
FT-0655615
Z966690556
5-Carboxybenzene-1,2,3-triol
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Tox21_111089
Tox21_202515
138-57-8
149-91-7
F1908-0156
MCULE-1552954312
NCGC00091125-01
NCGC00091125-02
NCGC00091125-03
NCGC00091125-04
NCGC00091125-05
NCGC00091125-07
NCGC00260064-01
AB00052697_03
CAS-149-91-7
EINECS 205-749-9
Benzoic acid, 3,4,5-trihydroxy-
Pharmakon1600-00210369
SDCCGMLS-0066503.P001
SR-05000001537
Tox21_111089_1
Gallic acid, puriss., 98.0%
SBI-0052184.P002
MolPort-000-881-260
SR-05000001537-3
Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
3-10-00-02070 (Beilstein Handbook Reference)
Gallic acid, 97.5-102.5% (titration)
BRD-K77345217-001-01-9
78563C7D-0E2D-4766-A8EA-670A03C78FCF
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
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)
FormulaC6H2(OH)3COOH
PubChem ID370
Molweight170.12
LogP0.72
Atoms18
Bonds18
H-bond Acceptor5
H-bond Donor4
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus OstreatusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusnaHPLCYes
FungiSparassis CrispanaHPLCYes


2,5-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Dihydroxybenzoicacid
Carboxyhydroquinone
Hydroquinonecarboxylic acid
Gentinatre
Gentisinate
Kyselina gentisinova
Acidum gentisicum
Gensigen
Gensigon
Gentalpin
Gentasol
Gentidol
Gentisan
Gentisate
Gentisod
Legential
Nagentis
WXTMDXOMEHJXQO-UHFFFAOYSA-N
2-Carboxyhydroquinone
Acide gentisique
Acido gentisico
Casate
Gabail
Gensalate sodium
GENTISATE SODIUM
Gentisinic acid
Nagent
Casate sodium
GENOP
gentisic acid
Gentisinic acid polymer
GTQ
Sodium-Gent
5-Hydroxysalicylic acid
2,5dihydroxybenzoic acid
5-hydroxy-Salicylate
3,6-Dihydroxybenzoate
5-hydroxy-Salicylic acid
AC1Q72IE
Kyselina 2,5-dihydroxybenzoova
Kyselina gentisinova [Czech]
Acido 2,5-diidrossibenzoico
ACMC-1AP4E
CHEMBL1461
SCHEMBL3690
2,5-DIHYDROXYBENZOIC ACID
2,5-Dioxybenzoate
3,6-dihydroxybenzoic acid
AC1L1G08
KSC236E9L
ZINC1507
NSC8512
PubChem14414
Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate
Sodium Gentisate (gentisic acid)
2,5-Dioxybenzoic acid
Acide gentisique [INN-French]
Acido gentisico [INN-Spanish]
Acidum gentisicum [INN-Latin]
CTK1D6295
D0569
D2933
HMDB00152
HMS501K20
VP36V95O3T
2,5-Dihydroxybenzoic acid, analytical standard
AS04641
Gentisic acid [INN]
NSC27224
NSC49098
RP21805
VZ22769
2,5-Dhba
2,5-Dihydroxy benzoic acid
2,5-dihydroxy-benzoic acid
BENZOIC ACID,2,5-DIHYDROXY
bmse000326
C00628
UNII-VP36V95O3T
2,5-Dihydroxybenzoate, VI
BBL013232
DTXSID4060078
OR001424
OR182149
OR182150
OR265809
OR273360
PS-6232
SBB058777
STK426343
WLN: QVR BQ EQ
CHEBI:17189
K-9198
Salicylic acid, 5-hydroxy-
Spectrum_001241
2-Carboxybenzene-1,4-diol
AC-23625
AJ-08040
AK-49825
AN-15435
AN-21385
ANW-30725
BSPBio_003051
CCG-40154
KB-67554
KBioGR_002487
KBioSS_001721
Kyselina 2,5-dihydroxybenzoova [Czech]
LS-71157
NSC 27224
NSC-27224
NSC-49098
SC-46608
ST2415865
TRA0007893
Acido 2,5-diidrossibenzoico [Italian]
BB_NC-2255
BDBM50335808
Benzoicacid, 2,5-dihydroxy-
MFCD00002460
NINDS_000538
SPBio_000846
Spectrum2_000773
Spectrum3_001326
Spectrum4_001821
Spectrum5_000581
AI3-60431
CS-W001179
DB-051598
NCIOpen2_000913
RTC-063574
ST50824443
TC-063574
AKOS003267857
DivK1c_000538
I01-0126
KBio1_000538
KBio2_001721
KBio2_004289
KBio2_006857
KBio3_002271
Oprea1_039290
W-106033
BRN 2209119
FT-0610382
IDI1_000538
MLS002207134
SMR000393742
2,5-Dihydroxybenzoic acid, 98%
Benzoic acid, 2,5-dihydroxy-
PHENOXY, 2-CARBOXY-4-HYDROXY-
Z275164274
EN300-81715
490-79-9
MCULE-7171470745
NCGC00178325-01
EINECS 207-718-5
MolPort-001-508-497
AE-562/40605400
4955-90-2 (mono-hydrochloride salt)
4-10-00-01441 (Beilstein Handbook Reference)
2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC)
26A2CD0F-7EBD-431F-8BDA-168766205AE1
2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure
InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11
IUPAC name2,5-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1O)C(=O)O)O
InchiInChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID3469
Molweight154.121
LogP1.67
Atoms17
Bonds17
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
MS-MS Spectrum 3114 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 3117 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3109 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3106 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 3113 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Negative
MS-MS Spectrum 3107 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201314
MS-MS Spectrum 201315
MS-MS Spectrum 201316
MS-MS Spectrum 235 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3116 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 3112 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 3108 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 3105 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 3110 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 233 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 234 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3111 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BlazeinaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BlazeinaHPLCYes


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

Compound Details

Synonymous names
Cannabiscetin
IKMDFBPHZNJCSN-UHFFFAOYSA-N
myricetin
Myricetol
Myricitin
Myricetin, primary pharmaceutical reference standard
MYC
Myricetin-Supplied by Selleck Chemicals
Myricetin, analytical standard
4gqr
AC1NQYV4
CHEMBL164
76XC01FTOJ
Myricetin from Myrica cerifera leaf and bark
2o63
Prestwick_342
BS0289
CM0160
GL5441
SCHEMBL19302
UNII-76XC01FTOJ
BDBM15236
HMDB02755
M2131
Myricetin, Cannabiscetin, Myricetol, Myricitin)
N1850
S2326_Selleck
AN-939
BIDD:ER0142
BIDD:PXR0079
DB02375
LP00740
TNP00286
C10107
CCRIS 5838
HMS1569M12
HMS2096M12
HMS2231L04
HMS3262C22
HMS3656I05
HSDB 7682
S00115
AC-4533
AK111247
BBL023468
BC201817
Bio-0838
BT000486
CS-6221
DR001388
DTXSID8022400
HE280297
HE349008
KS-5268
NSC407290
ST057235
STL284709
A829320
CHEBI:18152
M 6760
M-1214
SpecPlus_000531
Spectrum_001501
ZINC3874317
4CN-1085
AB0149714
AJ-46397
AX8140581
BSPBio_000570
HY-15097
KBioGR_001884
KBioSS_001981
Lopac-M-6760
LS-69005
LMPK12110001
MFCD00006827
Prestwick0_000465
Prestwick1_000465
Prestwick2_000465
Prestwick3_000465
SPBio_002509
Spectrum4_001272
Spectrum5_000692
ZINC03874317
CCG-204825
Myricetin, >=96.0%, crystalline
NSC 407290
NSC-407290
ST24041172
TR-018746
ACon1_000267
AKOS015903103
BPBio1_000628
DivK1c_006627
KBio1_001571
KBio2_001981
KBio2_004549
KBio2_007117
Lopac0_000740
MEGxp0_000357
Q-100601
BRN 0332331
cid_5281672
EU-0100740
FT-0672573
MLS002153825
MLS006010718
SMR001233193
I14-19097
NCI60_003870
Tox21_500740
3,7,3',4',5'-Hexahydroxyflavone
529-44-2
REGID_for_CID_5281672
MCULE-6299186219
Myricetin, >=96.0% (HPLC)
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
NCGC00094083-01
NCGC00094083-02
NCGC00094083-03
NCGC00094083-04
NCGC00179517-01
NCGC00179517-02
NCGC00261425-01
CAS-529-44-2
EINECS 208-463-2
3,3',4',5,5',7-Hexahydroxyflavone
3,5,7,3',4',5'-Hexahydroxyflavone
MolPort-001-740-532
Flavone,3',4',5,5',7-hexahydroxy-
3,3',4',5,5',7-hexOH-Flavone
C07E0ED2-ABF6-4BD3-A2B2-A98CAEF20FD1
FLAVONE, 3,3',4',5,5',7-HEXAHYDROXY-
3,3 ,4 ,5,5 ,7-Hexahydroxyflavone
BRD-K43149758-001-04-5
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
3,3',4',5,5',7-hexahydroxy-(8CI)- flavone
3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one
3,?5,?7-?TRIHYDROXY-?2-?(3,?4,?5-?TRIHYDROXYPHENYL)-?4H-?1-?BENZOPYRAN-?4-?ONE
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-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)-
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one #
2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
3,5,7-tris(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)- (9CI)
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
Molweight318.237
LogP1.85
Atoms33
Bonds35
H-bond Acceptor8
H-bond Donor6
Chemical ClassificationFlavonoides alcohols benzenoids ethers

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus BlazeinaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


3,4-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
protocatechuate
Protacatechuic Acid
protocatechuic acid
Protocatechuic acid polymer
Protocatechuic acid, primary pharmaceutical reference standard
Protocatehuic acid
YQUVCSBJEUQKSH-UHFFFAOYSA-N
beta-Resorcylate
b-Resorcylate
Oxidative polymer of protocatechuic acid
1ykp
4fht
AC1Q5TRL
Pyrocatechol-4-carboxylic Acid
3,4-Dihydroxybenzoicacid
Catechol-4-carboxylic Acid
3,4-dihydroxybenzoes
3,4-DIACETOXY-BENZOICACID
3,4-DIHYDROXYBENZOIC ACID
4,5-Dihydroxybenzoic acid
AC1L18F1
AC1Q732Z
KSC486M3D
ACMC-209scu
CHEMBL37537
cid_72
CP0105
SCHEMBL39435
36R5QJ8L4B
CTK3I6631
HMDB01856
N2466
ZINC13246
3,4-Dihydroxybenzoic acid, analytical standard
ACT07872
DB03946
NSC16631
Protocatechuic acid (M1)
Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard
RP21802
3, 4-Dihydroxybenzoic acid
3,4-Dihydroxy Benzoic Acid
3,4-dihydroxy-benzoic acid
3,4-Dihydroxybenzoate, VIII
bmse000328
C00230
CCRIS 6291
HMS2270A17
KUC104409N
UNII-36R5QJ8L4B
4-Carboxy-1,2-dihydroxybenzene
AC-9617
BBL012232
BT000176
CS-6092
DTXSID4021212
HY-N0294
LS-7685
OR021858
OR382759
SBB061371
STL163570
CHEBI:36062
D-3487
DSSTox_CID_1212
M-3133
3,4-dihydroxybenzoic acid (protocatechuic acid)
AB0008267
AB1002236
AJ-08357
AK-47644
ANW-41020
BR-47644
DSSTox_GSID_21212
KB-28323
NSC 16631
NSC-16631
SC-46684
ST2417248
TRA0078616
ACN-S002778
BB_NC-2256
BDBM50100861
DSSTox_RID_76012
MFCD00002509
AM20060767
CCG-207950
DB-021903
KB-234038
RTR-032902
ST50824448
TR-032902
AKOS000119632
I01-2896
BRN 1448841
FT-0600028
KSC-10-128
MLS000737807
SMR000528167
99-50-3
Benzoic acid, 3,4-dihydroxy-
Tox21_200167
CAS-99-50-3
MCULE-8964889860
NCGC00246757-01
NCGC00246757-02
NCGC00257721-01
EINECS 202-760-0
MolPort-000-881-444
3,4-Dihydroxybenzoic acid, 97% 25g
AE-562/40524392
Benzoic acid, 3,4-dihydroxy- (9CI)
3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
3,4-Dihydroxybenzoic acid, >=97.0% (T)
976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
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
Molweight154.121
LogP1.02
Atoms17
Bonds17
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


Benzene-1,2,3-triol

Mass-Spectra

Compound Details

Synonymous names
Benzenetriol
pyrogallol
Pyrogallol polymer
WQGWDDDVZFFDIG-UHFFFAOYSA-N
pyrogallic acid
Piral
Pyro
Pyrogallol, analytical standard
PYROP
fourrine PG
GMN
PYG
Pyrogallol;
Fouramine Brown AP
AC1L1AMQ
AC1Q7AKK
fouramine base ap
PYROGALLOL, ACS
Pyrogallol, ACS reagent
1,3-Trihydroxybenzen
1,3-Trihydroxybenzene
fourrine 85
2,3-Dihydroxyphenol
ACMC-1AG9D
SCHEMBL3532
1,3-Benzenetriol
K567
KSC226I6T
Pyrogallol [NF]
CP0116
NSC5035
Pyrogallol, 98%
01Y4A2QXY0
CTK1C6469
H0854
HSDB 794
P0570
CHEMBL307145
CI Oxidation Base 32
RP19671
STR08708
1,2,3-Trihydroxybenzen
1,2,3-trihydroxybenzene
A15863
C01108
CCRIS 1940
Pyrogallol [NF X]
Pyrogallol, Vetec(TM) reagent grade
UNII-01Y4A2QXY0
ZINC330141
BBL011607
BC202160
DNC011451
DTXSID6025983
LS-1870
NSC 5035
NSC-5035
OR034539
OR261576
SBB060422
STL163335
ZB010488
1,2,3-benzenetriol
Benzene,2,3-trihydroxy-
CHEBI:16164
DSSTox_CID_5983
WLN: QR BQ CQ
4CN-0755
AB1002307
AC-11384
AJ-19292
AK-72995
AN-24124
ANW-38873
BP-12538
BR-72995
CI 76515
DA-40956
DSSTox_GSID_25983
KB-09981
Pyrogallol, ACS reagent, >=99%
SC-26747
ST2412633
TL8005703
1,2,3-TRIHYDROXY-BENZENE
BB_SC-6919
BDBM50031472
DSSTox_RID_77980
MFCD00002192
ZINC00330141
AI3-00709
KB-204606
RTR-027566
ST51046603
TR-027566
1,2,3-Trihydroxybenzene, XIV
AKOS000120163
benzene-1,2,3-triol
I01-4451
Pyrogallol, >=98% (HPLC)
W-104009
BRN 0907431
C.I. Oxidation Base 32
FT-0606230
MLS001066376
Pyrogallol, p.a., ACS reagent
SMR000471842
87-66-1
Tox21_111143
Tox21_202373
1,2,3-Trihydroxybenzen [Czech]
F0001-2163
Pyrogallol, JIS special grade, >=99.0%
C.I. Oxidation Base 32
C.I. 76515
CAS-87-66-1
Pyrogallol, SAJ first grade, >=98.0%
Benzene, 1,2,3-trihydroxy-
MCULE-6282052463
NCGC00091507-01
NCGC00091507-02
NCGC00091507-03
NCGC00259922-01
EINECS 201-762-9
35296-77-6
6328-EP2292597A1
6328-EP2305685A1
6328-EP2305825A1
MolPort-001-786-773
Pyrogallol, purum, >=98.0% (HPLC)
AB-131/40221933
Pyrogallol, ACS, 99.0% min. 10g
4-06-00-07327 (Beilstein Handbook Reference)
2,2',2'-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
IUPAC namebenzene-1,2,3-triol
SMILESC1=CC(=C(C(=C1)O)O)O
InchiInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
FormulaC6H6O3
PubChem ID1057
Molweight126.111
LogP1.06
Atoms15
Bonds15
H-bond Acceptor3
H-bond Donor3
Chemical Classificationalcohols benzenoids

mVOC Specific Details

Volatilization
The Henry's Law constant for pyrogallic acid is estimated as 1.57X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 4.79X10-4 mm Hg(1), and water solubility, 5.07X10+5 mg/L(2). This Henry's Law constant indicates that the neutral species of pyrogallic acid is expected to be essentially nonvolatile from water surfaces(3). The pKa of pyrogallic acid is 9.01(4), indicating that this compound will partially exist in the anion form in the environment, and anions do not volatilize(SRC). Pyrogallic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 260 (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) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of pyrogallic acid can be estimated to be 320(SRC). According to a classification scheme(2), this estimated Koc value suggests that pyrogallic acid is expected to have moderate mobility in soil. The pKa of pyrogallic acid is 9.01(3), indicating that this compound will partially exist in the anion form in the environment and anions do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of April 12, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (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
4.79X10-4 mm Hg at 25 deg C /extrapolated/Yaws CL; Handbook of Vapor Pressure. Volume 2 - C5 to C7 Compounds. Gulf Publishing Co: Houston, TX (1994A)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus BlazeinaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

Mass-Spectra

Compound Details

Synonymous names
Quercetin_sathishkumar
Quercetine
Sophoretin
Xanthaurine
Enicostemma Littorale Blume
Kvercetin
quercetin
Quercetin content
Quercetin hydrate
Quercetol
Quercitin
Quertine
REFJWTPEDVJJIY-UHFFFAOYSA-N
Ritacetin
Meletin
Quertin
Flavin meletin
Quer
QUE
Quercetin-Supplied by Selleck Chemicals
QUERCETIN:
4dfu
4mra
AC1NQWX8
CHEMBL50
3cf8
Quercetin - Sophoretin
9IKM0I5T1E
Kvercetin [Czech]
AC1Q795S
AC1Q795T
BDBM7460
Cyanidelonon 1522
Cyanidenolon 1522
GTPL5346
KSC497C4F
Natural Yellow 10
Quercetin, Sophoretin, Meletin, Quercetine
S295
UPCMLD-DP081
BRD9794
BS0155
CQ0011
GP9232
NSC9219
SCHEMBL19723
UNII-9IKM0I5T1E
CTK3J7142
HMDB05794
HMS501I07
N1841
nchembio.65-comp4
P0042
Q0025
S2391_Selleck
SGCUT00001
BIDD:ER0315
BIDD:PXR0007
CI Natural Yellow 10
DB04216
LP00999
LS-589
NSC57655
NSC58588
SCHEMBL219729
TNP00070
TNP00089
Tocris-1125
C00389
CCRIS 1639
HMS1362F09
HMS1792F09
HMS1923O19
HMS1990F09
HMS3263G19
HMS3267M12
HMS3649D04
HMS3656C15
HSDB 3529
K00029
KUC104418N
KUC107684N
nchembio.117-comp3
S00057
SPECTRUM1500672
AK106169
BBL005513
BRD-9794
BT000458
CS-3981
DAP001419
DR001218
DTXSID4021218
HE279180
HE279181
HE280298
HE320663
HE383988
LIM-5662
LNS-5662
NSC 9219
NSC-9219
NSC324608
SBB012521
ST024706
ST057237
STK365650
A-8821
BiomolKI_000062
CHEBI:16243
D011794
DSSTox_CID_1218
NCI-C60106
Q 0125
Spectrum_000124
ZINC3869685
4CN-0923
AC-19596
AJ-46321
AN-22768
ANW-73134
AX8030401
BSPBio_000433
BSPBio_001068
BSPBio_002243
CCG-40054
CI 75670
CID5280343
CJ-10980
DSSTox_GSID_21218
EBD2197934
HY-18085
KB-66753
KBioGR_000408
KBioGR_001293
KBioSS_000408
KBioSS_000584
Lopac-Q-0125
LS-69030
NUT0000107
SC-25667
STOCK1N-04222
3,4',5,7-Pentahydroxyflavone
3,7,3',4'-Pentahydroxyflavone
BiomolKI2_000068
DSSTox_RID_76017
LMPK12110004
Maybridge1_008992
MFCD00006828
MFCD03847906
NINDS_000485
Prestwick0_000507
Prestwick1_000507
Prestwick2_000507
Prestwick3_000507
SPBio_000217
SPBio_002354
Spectrum2_000059
Spectrum3_000642
Spectrum4_000807
Spectrum5_001389
ZINC03869685
AI3-26018
KB-221421
KSC-23-76
MixCom3_000183
NCIOpen2_007628
NCIOpen2_007882
RTX-012622
ST24039236
to_000078
ACon1_000560
AKOS000511724
BPBio1_000477
C.I. Natural red 1
DivK1c_000485
KBio1_000485
KBio2_000408
KBio2_000584
KBio2_002976
KBio2_003152
KBio2_005544
KBio2_005720
KBio3_000775
KBio3_000776
KBio3_001463
Lopac0_000999
MEGxp0_000381
Q-200333
T-Gelb bzw. grun 1
UPCMLD-DP081:001
Bio1_000369
Bio1_000858
Bio1_001347
Bio2_000374
Bio2_000854
BRN 0317313
C.I. Natural Yellow 10
C.I. natural yellow 13
EU-0100999
FT-0603318
FT-0655108
IDI1_000485
IDI1_002129
KSC-10-126
MLS006011766
SMP1_000252
SMR000112559
3',5,7-Tetrahydroxyflavan-3-ol
BAS 00649429
NCI60_042036
Tox21_202308
Tox21_300285
Tox21_500999
117-39-5
3,3',4,5,7-Pentahydroxyflavone
3,3',4',5,6-pentahydroxyflavone
3,3',4',5,7-Pentahydroxyflavone
3,5,7,3',4'-Pentahydroxyflavon
3,5,7,3',4'-Pentahydroxyflavone
C.I . natural yellow 10
C.I. 75670
7255-55-2
Flavone,3',4',5,7-pentahydroxy-
MCULE-2433372790
NCGC00015870-01
NCGC00015870-02
NCGC00015870-03
NCGC00015870-05
NCGC00015870-06
NCGC00015870-07
NCGC00015870-08
NCGC00015870-09
NCGC00015870-10
NCGC00015870-11
NCGC00015870-12
NCGC00015870-13
NCGC00015870-14
NCGC00015870-15
NCGC00015870-16
NCGC00015870-17
NCGC00015870-18
NCGC00015870-19
NCGC00015870-21
NCGC00015870-22
NCGC00015870-23
NCGC00015870-24
NCGC00025016-01
NCGC00025016-02
NCGC00025016-03
NCGC00025016-04
NCGC00025016-05
NCGC00025016-06
NCGC00025016-07
NCGC00025016-08
NCGC00168962-01
NCGC00168962-02
NCGC00168962-03
NCGC00168962-04
NCGC00254218-01
NCGC00259857-01
NCGC00261684-01
NChemBio.2007.10-comp11
Quercetin, >=95% (HPLC), solid
3',4',5,7-Tetrahydroxyflavan-3-ol
3',4',5,7-tetrahydroxyflavon-3-ol
CAS-117-39-5
EINECS 204-187-1
Quercetin; 3,3',4',5,7-Pentahydroxyflavone
3,4',5,5',7-pentahydroxy-Flavone
73123-10-1
74893-81-5
SR-01000076098
A1784/0075599
MolPort-001-740-557
C.I. Natural yellow 10 & 13
CU-01000012502-3
SR-01000076098-1
Flavone, 3,3',4',5,7-pentahydroxy-
Flavone, 3,4',5,5',7-pentahydroxy-
2- -3,5,7-trihydroxy-chromen-4-one
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate
WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ
5-18-05-00494 (Beilstein Handbook Reference)
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
BRD-K97399794-001-02-1
BRD-K97399794-001-07-0
BRD-K97399794-001-11-2
BRD-K97399794-335-03-1
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin, 6151-25-3
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
2-?(3,?4-?DIHYDROXYPHENYL)-?3,?5,?7-?TRIHYDROXY-?4H-?1-?BENZOPYRAN-?4-?ONE
2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
Quercetin|2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
49643640-FD4C-4B93-BD28-0D7C2021CC52
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
PHENOXY, 2-HYDROXY-5-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)
IUPAC name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InchiInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
FormulaC15H10O7
PubChem ID5280343
Molweight302.238
LogP2.16
Atoms32
Bonds34
H-bond Acceptor7
H-bond Donor5
Chemical Classificationflavonoids alcohols ethers heterocylic compounds benzenoids

mVOC Specific Details

Volatilization
The estimated pKas of 7.17, 8.26, 10.13, 12,30, and 13.11(1) indicate quercetin will partially exist anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Volatilization of quercetin from moist soil surfaces is not expected to be an important fate process because it is an anion and anions do not volatilize(SRC). Quercetin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-14 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 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) 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 quercetin is estimated as 460(SRC), using a water solubility of 60 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that quercetin is expected to have moderate mobility in soil. The estimated pKas of quercetin are 7.17, 8.26, 10.13, 12,30, and 13.11(4), indicating that this compound will partially exist in the anion form in the environment at neutral pH and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Seidell A; Solubilities of Organic Compounds. NY,NY: d. Van Norstrand Co., Inc. (1941) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (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 Feb 14, 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)
Vapor Pressure
PressureReference
2.81X10-14 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Feb 13, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 2447 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 6071 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 201917
MS-MS Spectrum 180059
MS-MS Spectrum 6067 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6066 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6061 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 2445 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 180058
MS-MS Spectrum 182391
MS-MS Spectrum 2446 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182392
MS-MS Spectrum 6069 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6063 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6062 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 180057
MS-MS Spectrum 201920
MS-MS Spectrum 6064 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 201918
MS-MS Spectrum 6068 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6065 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 201919
MS-MS Spectrum 6070 - LC-ESI-ITTOF (LCMS-IT-TOF) Positive
MS-MS Spectrum 182393
MS-MS Spectrum 6072 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BlazeinaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiSparassis CrispanaHPLCYes


4-hydroxy-3,5-dimethoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Syringlicacid
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
DIMETHOXY BENZOIC ACID
SYRINGIC ACID
Cedar acid
AC1L1VUN
Syringic acid, analytical standard
AC1Q47JQ
ACMC-1AWI4
CHEMBL1414
PubChem2673
KSC269I1L
CS0044
NSC2129
SCHEMBL42751
CTK1G9415
G0014
HMDB02085
N2297
3 pound not5-DIMETHOXY-4-HYDROXYBENZOICACID
AS02533
RP25598
Syringic acid, >=95%
3,5-Dimethoxy-4-hydroxybenzoate
3,5-DIMETHOXY-BENZOIC ACID HYDRAZIDE
bmse000607
bmse010206
C10833
ZINC156386
3,5-Dimethyl-4-hydroxybenzoate
AC-7975
AK162483
AN-8458
BBL012974
BT000269
DNC010452
DTXSID0060191
NSC 2129
NSC-2129
OR003883
OR156056
OR313743
PS-8244
SBB041081
ST098737
STL163855
SY005479
CHEBI:68329
K-9639
SpecPlus_000485
3,5-Dimethoxy-4-hydroxybenzoic acid
3,5-Dimethoxy-4-hydroxybenzyl acid
4-Hydroxy-3,5-dimethoxybenzoic acid
AB1002377
ANW-31620
BSPBio_003312
E390O181H5
Gallic acid 3,5-dimethyl ether
KB-70221
LS-37555
SC-05090
TL8003486
TRA0015557
BB_NC-2236
BDBM50187132
MFCD00002552
RARECHEM AL BE 0102
Spectrum3_001866
Spectrum5_000963
AI3-24376
CCG-214218
DB-022071
RTR-018778
ST24043782
TIMTEC-BB SBB017745
TIMTEC-BB SBB041081
TR-018778
UNII-E390O181H5
AKOS000269664
DivK1c_006581
I01-1221
KBio1_001525
KBio3_002814
Q-100604
3,5-dimethoxy-4-hydroxy-benzoic acid
4-Hydroxy-3,5-dimethoxy-benzoic acid
BRN 2115262
FT-0632317
LABOTEST-BB LT00454715
LABOTEST-BB LT03329070
OTAVA-BB 1785353
530-57-4
Z1816507477
AKOS BBS-00004652
MCULE-6314465100
NCGC00178148-01
EINECS 208-486-8
PHENOXY, 4-CARBOXY-2,6-DIMETHOXY-
Syringic acid; 4-Hydroxy-3,5-dimethoxy-benzoic acid
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
MolPort-000-555-503
4-10-00-01995 (Beilstein Handbook Reference)
BRD-K51980294-001-01-9
64887-60-1 (copper(+2)[1:1] salt)
InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12
IUPAC name4-hydroxy-3,5-dimethoxybenzoic acid
SMILESCOC1=CC(=CC(=C1O)OC)C(=O)O
InchiInChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
FormulaC9H10O5
PubChem ID10742
Molweight198.174
LogP1.01
Atoms24
Bonds24
H-bond Acceptor5
H-bond Donor2
Chemical Classificationcarboxylic acids ethers alcohols benzenoids

mVOC Specific Details

MS-Links
MS-MS Spectrum 5706 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179962
MS-MS Spectrum 182295
MS-MS Spectrum 5707 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 239547
MS-MS Spectrum 201838
MS-MS Spectrum 179963
MS-MS Spectrum 5705 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182297
MS-MS Spectrum 201839
MS-MS Spectrum 5703 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179961
MS-MS Spectrum 1990 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182296
MS-MS Spectrum 1991 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1992 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5704 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BlazeinaHPLCYes
FungiSparassis CrispanaHPLCYes