Results for:
Species: Ganoderma lucidum

7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

Mass-Spectra

Compound Details

Synonymous names
formononetin
485-72-3
Biochanin B
Formononetol
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
7-Hydroxy-4'-methoxyisoflavone
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Flavosil
Neochanin
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
Myconate
Mycotech
4'-O-methyldaidzein
Isoflavone, 7-hydroxy-4'-methoxy-
NSC-93360
7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
CHEBI:18088
EINECS 207-623-9
UNII-295DQC67BJ
MFCD00016948
NSC 93360
7-Hydroxy-3-(4-methoxyphenyl)chromone
295DQC67BJ
DTXSID4022311
7-hydroxy-4'-methoxy-isoflavone
DTXCID502311
NSC93360
7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one
7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
FORMONONETIN (USP-RS)
FORMONONETIN [USP-RS]
SMR000470932
SR-01000765510
formononetine
Formoononetin
Formononetin,(S)
Formononetin (FOR)
Spectrum_000373
SpecPlus_000223
Daidzein 4-methyl ether
Spectrum2_000560
Spectrum3_000660
Spectrum4_001429
Spectrum5_000258
FORMONONETIN [MI]
Formononetin (Formononetol)
FORMONONETIN [INCI]
NCIOpen2_005983
Oprea1_139748
Oprea1_815287
SCHEMBL62915
BSPBio_002299
KBioGR_001878
KBioSS_000853
SPECTRUM102007
MLS000697593
MLS006011897
BIDD:ER0119
DivK1c_006319
SPBio_000639
CHEMBL242341
Formononetin, analytical standard
KBio1_001263
KBio2_000853
KBio2_003421
KBio2_005989
KBio3_001519
HMS1922N18
HMS2231I04
HMS3369C07
HMS3655N22
BCP29929
Formononetin, >=99.0% (TLC)
HY-N0183
TNP00176
Tox21_301848
BBL010458
BDBM50021398
CCG-38727
LMPK12050037
s2299
STK801612
AKOS000270811
AC-8001
DB15335
MCULE-4171151967
SDCCGMLS-0066428.P001
7-hydroxy-4'-methoxy-Isoflavone (8CI)
NCGC00017269-01
NCGC00017269-02
NCGC00017269-03
NCGC00017269-04
NCGC00017269-05
NCGC00017269-06
NCGC00017269-07
NCGC00095207-01
NCGC00095207-02
NCGC00095207-03
NCGC00178715-01
NCGC00255167-01
1ST40259
AS-11642
CAS-485-72-3
NCI60_042081
F0868
K-080
NS00002004
SW219915-1
C00858
EN300-116214
FORMONONETIN (CONSTITUENT OF ASTRAGALUS)
AB00052676-07
FORMONONETIN (CONSTITUENT OF RED CLOVER)
A827555
AE-641/01968055
Q408859
7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one
Q-100540
SR-01000765510-3
SR-01000765510-4
7-Hydroxy-3-(4'-methoxyphenyl)-4H-benzopyran-4-one
BRD-K55567017-001-02-4
BRD-K55567017-001-06-5
FORMONONETIN (CONSTITUENT OF ASTRAGALUS) [DSC]
FORMONONETIN (CONSTITUENT OF RED CLOVER) [DSC]
F3139-1207
Z374511822
7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one(9CI)
Formononetin, United States Pharmacopeia (USP) Reference Standard
Biochanin B; Flavosil; Formononetol; NSC 93360; NSC93360; NSC-93360
Microorganism:

No

IUPAC name7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
InchiInChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
FormulaC16H12O4
PubChem ID5280378
Molweight268.26
LogP2.8
Atoms20
Bonds2
H-bond Acceptor4
H-bond Donor1
Chemical Classificationbenzenoids heterocyclic compounds aromatic compounds phenols flavonoids ketones ethers
CHEBI-ID18088
Supernatural-IDSN0128277

mVOC Specific Details

MS-Links
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311094025
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Massbank Spectrum MSBNK-BAFG-CSL2311094030
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Massbank Spectrum MSBNK-LCSB-LU030105
Massbank Spectrum MSBNK-LCSB-LU030106
Massbank Spectrum MSBNK-LCSB-LU030151
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Massbank Spectrum MSBNK-LCSB-LU030153
Massbank Spectrum MSBNK-LCSB-LU030154
Massbank Spectrum MSBNK-LCSB-LU030155
Massbank Spectrum MSBNK-LCSB-LU030156
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Massbank Spectrum MSBNK-NaToxAq-NA002418
Massbank Spectrum MSBNK-NaToxAq-NA002809
Massbank Spectrum MSBNK-NaToxAq-NA002810
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Massbank Spectrum MSBNK-NaToxAq-NA003189
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Massbank Spectrum MSBNK-NaToxAq-NA003191
Massbank Spectrum MSBNK-NaToxAq-NA003192
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Massbank Spectrum MSBNK-RIKEN_ReSpect-PT106800
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT206800
Massbank Spectrum MSBNK-RIKEN-PR100312
Massbank Spectrum MSBNK-RIKEN-PR100744
Massbank Spectrum MSBNK-RIKEN-PR302803
Massbank Spectrum MSBNK-RIKEN-PR302808
Massbank Spectrum MSBNK-RIKEN-PR302813
Massbank Spectrum MSBNK-RIKEN-PR302818
Massbank Spectrum MSBNK-RIKEN-PR302823
Massbank Spectrum MSBNK-RIKEN-PR302828
Massbank Spectrum MSBNK-RIKEN-PR302833
Massbank Spectrum MSBNK-RIKEN-PR302838
Massbank Spectrum MSBNK-RIKEN-PR302843
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Massbank Spectrum MSBNK-RIKEN-PR306514
Massbank Spectrum MSBNK-RIKEN-PR306518
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Massbank Spectrum MSBNK-RIKEN-PR306533
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Massbank Spectrum MSBNK-RIKEN-PR306543
Massbank Spectrum MSBNK-RIKEN-PR306548
Massbank Spectrum MSBNK-RIKEN-PR309182
Massbank Spectrum MSBNK-RIKEN-PR310858
Massbank Spectrum MSBNK-RIKEN-PR310859
Massbank Spectrum MSBNK-Washington_State_Univ-BML00163
Massbank Spectrum MSBNK-Washington_State_Univ-BML00177
Massbank Spectrum MSBNK-Washington_State_Univ-BML00204
Massbank Spectrum MSBNK-Washington_State_Univ-BML00217
Massbank Spectrum MSBNK-Washington_State_Univ-BML00230
Massbank Spectrum MSBNK-Washington_State_Univ-BML81255
Massbank Spectrum MSBNK-Washington_State_Univ-BML81256
Massbank Spectrum MSBNK-Washington_State_Univ-BML81257
Massbank Spectrum MSBNK-Washington_State_Univ-BML81258

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaHPLCyes


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
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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


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

Compound Details

Synonymous names
kaempferol
520-18-3
Robigenin
Kaempherol
Kempferol
Populnetin
Rhamnolutein
Trifolitin
Swartziol
3,4',5,7-Tetrahydroxyflavone
Pelargidenolon
Rhamnolutin
Indigo Yellow
Kampherol
Campherol
Kampferol
Nimbecetin
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Kaemferol
5,7,4'-Trihydroxyflavonol
Pelargidenolon 1497
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
C.I. 75640
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pelargidenon
Kampcetin
CCRIS 41
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Flavone, 3,4',5,7-tetrahydroxy-
NSC 407289
NSC 656277
EINECS 208-287-6
Kempferol;Robigenin
NSC-407289
NSC-656277
UNII-731P2LE49E
BRN 0304401
3,5,7,4'-Tetrahydroxyflavone
DTXSID7020768
CHEBI:28499
AI3-36096
HSDB 7703
731P2LE49E
3'-DEOXYQUERCETIN
MFCD00016938
CHEMBL150
DTXCID30768
5-18-05-00251 (Beilstein Handbook Reference)
NSC656277
CAS-520-18-3
CI 75640
KAEMPFEROL (IARC)
KAEMPFEROL [IARC]
SMR000112585
4det
Kaempferol,(S)
KAEMPFEROL [MI]
5,4'-Trihydroxyflavonol
Prestwick0_001098
Prestwick1_001098
Prestwick2_001098
Prestwick3_001098
KAEMPFEROL [HSDB]
KAEMPFEROL [INCI]
3,5,7-Tetrahydroxyflavone
KAEMPFEROL [USP-RS]
BIDD:PXR0073
Oprea1_650954
SCHEMBL18817
BSPBio_001176
MLS000697730
MLS001055391
MLS001074884
MLS006010737
BIDD:ER0134
SPBio_003058
Kaempferol, analytical standard
BDBM7462
BPBio1_001294
MEGxp0_001283
Flavone,4',5,7-tetrahydroxy-
ACon1_001867
cid_5280863
GTPL11052
CHEBI: 28499
HMS1571K18
HMS2098K18
HMS2267I09
HMS3414C03
HMS3656M03
HMS3678C03
HMS3884B13
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Kaempferol, >=97.0% (HPLC)
TNP00039
Tox21_201165
Tox21_303363
AC-544
HSCI1_000027
LMPK12110003
NSC407289
s2314
AKOS015895240
Kaempferol, >=90% (HPLC), powder
CCG-202823
CS-1273
DB01852
GS-3570
MCULE-8965218413
NCGC00016480-01
NCGC00016480-02
NCGC00016480-03
NCGC00016480-04
NCGC00016480-05
NCGC00016480-06
NCGC00016480-07
NCGC00016480-08
NCGC00016480-09
NCGC00091036-01
NCGC00091036-02
NCGC00164322-01
NCGC00179275-01
NCGC00179275-02
NCGC00257464-01
NCGC00258717-01
BP-25390
HY-14590
KAEMPFEROL (CONSTITUENT OF GINKGO)
Kaempferol 100 microg/mL in Acetonitrile
SY023424
AB00514046
K0018
NS00001605
SW197199-2
3,4',5,7-tetrahydroxy-Flavone (7CI,8CI)
C05903
EN300-205764
H10428
S00111
Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI)
KAEMPFEROL (CONSTITUENT OF GINKGO) [DSC]
A828886
Q393336
SR-01000765646
Kaempferol, primary pharmaceutical reference standard
Q-100584
SR-01000765646-3
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one
BRD-K12807006-001-05-2
BRD-K12807006-001-10-2
Z57183373
2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one??
A91A6666-86C8-4B33-B3EF-F74CD3CD7F47
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #
4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Kaempferol, United States Pharmacopeia (USP) Reference Standard
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI)
3,4',5,7-Tetrahydroxyflavone, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
Microorganism:

No

IUPAC name3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InchiInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
FormulaC15H10O6
PubChem ID5280863
Molweight286.24
LogP1.9
Atoms21
Bonds1
H-bond Acceptor6
H-bond Donor4
Chemical Classificationbenzenoids aromatic compounds phenols heterocyclic compounds ethers flavonoids ketones
CHEBI-ID28499
Supernatural-IDSN0158894

mVOC Specific Details

Solubility
Soluble in hot alcohol, ether or alkalies
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. 913
Literature: #Insoluble in benzene; slightly soluble in chloroform; soluble in acetic acid, alkalies; very soluble in ethanol, ethyl ether, acetone
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V2: 1583
Literature: #In water, 440 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.20. February, 2007. Available from, as of January 22, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Vapor Pressure
PressureReference
1.1X10-13mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.20. February, 2007. Available from, as of Jan 19, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 6076 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 2449 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 6077 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6073 - EI-B (JEOL JMS-06-H) Positive
MS-MS Spectrum 201967
MS-MS Spectrum 179923
MS-MS Spectrum 201962
MS-MS Spectrum 2448 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182258
MS-MS Spectrum 201966
MS-MS Spectrum 6082 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 201964
MS-MS Spectrum 6079 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201961
MS-MS Spectrum 6081 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 179922
MS-MS Spectrum 179924
MS-MS Spectrum 2450 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201965
MS-MS Spectrum 201963
MS-MS Spectrum 182256
MS-MS Spectrum 6075 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 6080 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6078 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 182257
1D-NMR-Links
Massbank-Links
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Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000335
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Massbank Spectrum MSBNK-RIKEN-PR305777
Massbank Spectrum MSBNK-RIKEN-PR305784
Massbank Spectrum MSBNK-RIKEN-PR305789
Massbank Spectrum MSBNK-RIKEN-PR305795
Massbank Spectrum MSBNK-RIKEN-PR305802
Massbank Spectrum MSBNK-RIKEN-PR305808
Massbank Spectrum MSBNK-RIKEN-PR305814
Massbank Spectrum MSBNK-RIKEN-PR305819
Massbank Spectrum MSBNK-RIKEN-PR305826
Massbank Spectrum MSBNK-RIKEN-PR305833
Massbank Spectrum MSBNK-RIKEN-PR305839
Massbank Spectrum MSBNK-RIKEN-PR305844
Massbank Spectrum MSBNK-RIKEN-PR309220
Massbank Spectrum MSBNK-RIKEN-PR310897
Massbank Spectrum MSBNK-RIKEN-PR310898
Massbank Spectrum MSBNK-Univ_Toyama-TY000225
Massbank Spectrum MSBNK-Washington_State_Univ-BML00260
Massbank Spectrum MSBNK-Washington_State_Univ-BML00267
Massbank Spectrum MSBNK-Washington_State_Univ-BML00274
Massbank Spectrum MSBNK-Washington_State_Univ-BML81510
Massbank Spectrum MSBNK-Washington_State_Univ-BML81511
Massbank Spectrum MSBNK-Washington_State_Univ-BML81512
Massbank Spectrum MSBNK-Washington_State_Univ-BML81513

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes


5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Mass-Spectra

Compound Details

Synonymous names
biochanin A
491-80-5
Biochanin
4'-Methylgenistein
5,7-Dihydroxy-4'-methoxyisoflavone
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
olmelin
Pratensol
Biochanine A
Genistein 4-methyl ether
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Biochanin-A
4-Methylgenistein
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-
5,7-Dihydrox -4'-methoxyisoflavone
NSC 123538
CCRIS 5449
NSC-123538
Isoflavone, 5,7-dihydroxy-4'-methoxy-
Genistein 4'-methyl ether
EINECS 207-744-7
MFCD00006839
NSC123538
UNII-U13J6U390T
5,7-Dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one
DTXSID1022394
CHEBI:17574
U13J6U390T
MLS000069443
CHEMBL131921
DTXCID102394
4'-Methoxy-5,7-dihydroxy isoflavone
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
SMR000059116
BIOCHANIN A (USP-RS)
BIOCHANIN A [USP-RS]
CAS-491-80-5
SR-01000003021
BiochaninA
QSO
Biochanin A, 9
5,7-dihydroxy-4'-methoxy-Isoflavone
Biochanin A (BCA)
Biochanin A (BIO)
Spectrum_000195
Genistein 4-Methylether
Opera_ID_621
Spectrum2_000047
Spectrum3_001098
Spectrum4_001927
Spectrum5_001624
BIOCHANIN A [MI]
Oprea1_038096
SCHEMBL61258
BSPBio_002776
KBioGR_002274
KBioSS_000675
MLS001148446
MLS006011785
BIDD:ER0123
DivK1c_001027
SPBio_000173
BDBM9461
GTPL2829
SPECTRUM10100003
Biochanin A (4-Methylgenistein)
cid_5280373
HMS503M15
KBio1_001027
KBio2_000675
KBio2_003243
KBio2_005811
KBio3_001996
NINDS_001027
HMS2232N19
HMS3369A02
HMS3656A13
TNP00319
Isoflavone,7-dihydroxy-4'-methoxy-
Tox21_202097
Tox21_302901
BBL010523
CCG-38351
LMPK12050229
s2377
STK888295
AKOS002163860
DB15334
MCULE-6764919720
IDI1_001027
SMP1_000045
NCGC00017369-01
NCGC00017369-02
NCGC00017369-03
NCGC00017369-04
NCGC00017369-05
NCGC00017369-06
NCGC00017369-07
NCGC00017369-08
NCGC00017369-09
NCGC00017369-10
NCGC00022428-03
NCGC00022428-04
NCGC00022428-05
NCGC00178478-01
NCGC00256458-01
NCGC00259646-01
AC-22309
AS-17474
HY-14595
NCI60_000558
SY048226
Biochanin A, analytical reference material
B4098
NS00001869
SW219333-1
5,7-dihydroxy-4'-methoxy-Isoflavone (8CI)
BIOCHANIN A (CONSTITUENT OF RED CLOVER)
C00814
Q864222
Q-100552
SR-01000003021-4
SR-01000003021-5
BIOCHANIN A (CONSTITUENT OF RED CLOVER) [DSC]
BRD-K73303757-001-02-6
BRD-K73303757-001-12-5
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one #
F1190-0491
4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-methoxyphenyl)-
2AA2D226-B323-4AE2-B576-2D47D15F9845
Biochanin A, United States Pharmacopeia (USP) Reference Standard
Microorganism:

No

IUPAC name5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
InchiInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
FormulaC16H12O5
PubChem ID5280373
Molweight284.26
LogP3
Atoms21
Bonds2
H-bond Acceptor5
H-bond Donor2
Chemical Classificationbenzenoids aromatic compounds phenols heterocyclic compounds ethers flavonoids ketones
CHEBI-ID17574
Supernatural-IDSN0419989

mVOC Specific Details

MS-Links
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003037
Massbank Spectrum MSBNK-BS-BS003038
Massbank Spectrum MSBNK-BS-BS003039
Massbank Spectrum MSBNK-BS-BS003040
Massbank Spectrum MSBNK-BS-BS003041
Massbank Spectrum MSBNK-IPB_Halle-PB000241
Massbank Spectrum MSBNK-IPB_Halle-PB000261
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Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000047
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000048
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000049
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Massbank Spectrum MSBNK-RIKEN-PR302093
Massbank Spectrum MSBNK-RIKEN-PR302097
Massbank Spectrum MSBNK-RIKEN-PR302100
Massbank Spectrum MSBNK-RIKEN-PR302104
Massbank Spectrum MSBNK-RIKEN-PR302108
Massbank Spectrum MSBNK-RIKEN-PR302112
Massbank Spectrum MSBNK-RIKEN-PR302116
Massbank Spectrum MSBNK-RIKEN-PR305637
Massbank Spectrum MSBNK-RIKEN-PR305642
Massbank Spectrum MSBNK-RIKEN-PR305647
Massbank Spectrum MSBNK-RIKEN-PR305652
Massbank Spectrum MSBNK-RIKEN-PR305656
Massbank Spectrum MSBNK-RIKEN-PR305661
Massbank Spectrum MSBNK-RIKEN-PR305665
Massbank Spectrum MSBNK-RIKEN-PR305670
Massbank Spectrum MSBNK-RIKEN-PR305675
Massbank Spectrum MSBNK-RIKEN-PR305680
Massbank Spectrum MSBNK-RIKEN-PR305684
Massbank Spectrum MSBNK-RIKEN-PR305688
Massbank Spectrum MSBNK-RIKEN-PR309428
Massbank Spectrum MSBNK-RIKEN-PR310861
Massbank Spectrum MSBNK-Washington_State_Univ-BML00747
Massbank Spectrum MSBNK-Washington_State_Univ-BML00754
Massbank Spectrum MSBNK-Washington_State_Univ-BML00761
Massbank Spectrum MSBNK-Washington_State_Univ-BML00767
Massbank Spectrum MSBNK-Washington_State_Univ-BML00772
Massbank Spectrum MSBNK-Washington_State_Univ-BML00777
Massbank Spectrum MSBNK-Washington_State_Univ-BML80820
Massbank Spectrum MSBNK-Washington_State_Univ-BML80821
Massbank Spectrum MSBNK-Washington_State_Univ-BML80822
Massbank Spectrum MSBNK-Washington_State_Univ-BML80823

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaHPLCyes


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

Mass-Spectra

Compound Details

Synonymous names
quercetin
117-39-5
Sophoretin
Meletin
Quercetine
Xanthaurine
Quercetol
Quertine
Quercitin
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
3,3',4',5,7-Pentahydroxyflavone
Cyanidelonon 1522
Flavin meletin
3,5,7,3',4'-Pentahydroxyflavone
Quertin
T-Gelb bzw. grun 1
C.I. Natural Yellow 10
Quercetin content
Kvercetin
C.I. 75670
C.I. Natural red 1
Cyanidenolon 1522
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CI Natural Yellow 10
Corvitin
Korvitin
Lipoflavon
3',4',5,7-Tetrahydroxyflavan-3-ol
C.I. Natural yellow 10 & 13
Flavone, 3,3',4',5,7-pentahydroxy-
NSC 9219
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CCRIS 1639
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
HSDB 3529
NCI-C60106
3'-hydroxykaempferol
CHEBI:16243
NSC9219
3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on
AI3-26018
UNII-9IKM0I5T1E
C15H10O7
NSC-9219
EINECS 204-187-1
9IKM0I5T1E
Quercetin (GMP)
3',4',5,7-tetrahydroxyflavon-3-ol
BRN 0317313
CI 75670
DTXSID4021218
3,3',4,5,7-Pentahydroxyflavone
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
CHEMBL50
Ci-75670
MFCD00006828
NSC-57655
LDN-0052529
Flavone, 3,4',5,5',7-pentahydroxy-
DTXCID001218
2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
Quercetin (constituent of ginkgo)
5-18-05-00494 (Beilstein Handbook Reference)
3,5,7,3',4'-Pentahydroxyflavon
Kvercetin [Czech]
Natural Yellow 10
QUERCETIN (IARC)
QUERCETIN [IARC]
QUERCETIN (USP-RS)
QUERCETIN [USP-RS]
QUE
BRD9794
Dikvertin
BRD-9794
2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-BENZOPYRAN-4-ONE
CAS-117-39-5
3',4',5,7-tetrahydroxyflavonol
3,5,7,3',4'-pentahydroflavone
NSC57655
NSC58588
SR-01000076098
MixCom3_000183
Ritacetin
Quer
Quercetin,
74893-81-5
4dfu
4mra
Quercetin2H2O
Meletin;Sophoretin
Quercetin Phenolic
KUC104418N
KUC107684N
LIM-5662
LNS-5662
TNP00070
TNP00089
Quercetin1540
CI Natural Red 1
KSC-23-76
Quercetin_sathishkumar
KSC-10-126
Quercetin (Sophoretin)
Spectrum_000124
Tocris-1125
3cf8
QUERCETIN [DSC]
QUERCETIN [MI]
BiomolKI_000062
QUERCETIN [HSDB]
QUERCETIN [INCI]
Maybridge1_008992
Prestwick0_000507
Prestwick1_000507
Prestwick2_000507
Prestwick3_000507
Spectrum2_000059
Spectrum3_000642
Spectrum4_000807
Spectrum5_001389
Lopac-Q-0125
QUERCETIN [VANDF]
P0042
C.I. natural yellow 13
BiomolKI2_000068
Enicostemma Littorale Blume
UPCMLD-DP081
Q 0125
QUERCETIN [WHO-DD]
NCIOpen2_007628
NCIOpen2_007882
BIDD:PXR0007
Lopac0_000999
SCHEMBL19723
BSPBio_000433
BSPBio_001068
BSPBio_002243
KBioGR_000408
KBioGR_001293
KBioSS_000408
KBioSS_000584
MLS006011766
BIDD:ER0315
DivK1c_000485
SCHEMBL219729
SPECTRUM1500672
T-GELB BZW, GRUN 1
CU-01000012502-3
SPBio_000217
SPBio_002354
BDBM7460
BPBio1_000477
GTPL5346
MEGxp0_000381
SGCUT00001
3,4',5,7-Pentahydroxyflavone
CI Natural Yellow 10 & 13
NIOSH/LK8760000
UPCMLD-DP081:001
ACon1_000560
HMS501I07
KBio1_000485
KBio2_000408
KBio2_000584
KBio2_002976
KBio2_003152
KBio2_005544
KBio2_005720
KBio3_000775
KBio3_000776
KBio3_001463
3,7,3',4'-Pentahydroxyflavone
NINDS_000485
3',5,7-Tetrahydroxyflavan-3-ol
Bio1_000369
Bio1_000858
Bio1_001347
Bio2_000374
Bio2_000854
HMS1362F09
HMS1792F09
HMS1923O19
HMS1990F09
HMS3263G19
HMS3267M12
HMS3414J21
HMS3649D04
HMS3656C15
HMS3678J19
to_000078
3,4',5,5',7-pentahydroxyflavone
Tox21_202308
Tox21_300285
Tox21_500999
BBL005513
CCG-40054
Flavone,3',4',5,7-pentahydroxy-
HB0542
HY-18085G
LMPK12110004
NSC 57655
NSC324608
NSC756660
s2391
STK365650
Quercetin, >=95% (HPLC), solid
3,4',5,5',7-pentahydroxy-Flavone
AKOS000511724
Quercetin 1000 microg/mL in Acetone
CS-3981
DB04216
DS-3416
LP00999
MCULE-2433372790
NSC-756660
SDCCGSBI-0050972.P003
IDI1_000485
IDI1_002129
LDN 0052529
SMP1_000252
NCGC00015870-01
NCGC00015870-02
NCGC00015870-03
NCGC00015870-04
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
NCGC00015870-25
NCGC00015870-28
NCGC00015870-36
NCGC00015870-48
NCGC00015870-50
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
Quercetin 100 microg/mL in Acetonitrile
AC-19596
AC-29756
HY-18085
NCI60_042036
SMR000112559
SY057722
(+)-3,3',4',5,7-Pentahydroxyflavone
Quercetin, Sophoretin, Meletin, Quercetine
CS-0638666
EU-0100999
LK87600000
NS00001142
Q0025
SW148203-4
Quercetin; 3,3',4',5,7-Pentahydroxyflavone
C00389
EN300-199773
K00029
S00057
QUERCETIN (CONSTITUENT OF GINKGO) [DSC]
WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ
2-(3,4-Dihydroxyphenyl)-4H-1-benzopyran-4-one
Flavone, 3,3',4',5,7-pentahydroxy-, (+)-
Q409478
Q-200333
SR-01000076098-1
SR-01000076098-3
SR-01000076098-7
SR-01000076098-8
BRD-K97399794-001-02-1
BRD-K97399794-001-07-0
BRD-K97399794-001-09-6
BRD-K97399794-001-11-2
BRD-K97399794-335-03-1
SR-01000076098-11
Z57176222
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate
49643640-FD4C-4B93-BD28-0D7C2021CC52
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #
(+)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,zirconium(2+)salt(1:1)
Microorganism:

No

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
Molweight302.23
LogP1.5
Atoms22
Bonds1
H-bond Acceptor7
H-bond Donor5
Chemical Classificationbenzenoids aromatic compounds phenols heterocyclic compounds ethers flavonoids ketones
CHEBI-ID16243
Supernatural-IDSN0322960

mVOC Specific Details

Boiling Point
DegreeReference
NA NA peer reviewed
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
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Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes


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

Mass-Spectra

Compound Details

Synonymous names
Cianidanol
(+)-catechin
CATECHIN
154-23-4
Catechuic acid
Catechinic acid
Cyanidanol
D-Catechin
Catergen
Cianidol
(+)-Catechol
(+)-Cyanidanol
Biocatechin
(+)-Cyanidan-3-ol
D-Catechol
D-(+)-Catechin
Dexcyanidanol
Catechin (flavan)
Catechol (flavan)
(+)-Catechin Hydrate
(2R,3S)-Catechin
(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
3-Cyanidanol, (+)-
Cianidanolum
Transepar
(2R,3S)-(+)-Catechin
DL-Catechin
dl-Catechol
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
CCRIS 6855
7295-85-4
Catechin, d-
(+)-Cianidanol
3,3',4',5,7-Flavanpentol
KB-53
(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
NSC 2819
NSC-2819
2,3-trans-catechin
(+)-Cyanidanol-3
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
2,3-Dihydro-4-desoxoquercetin
CHEBI:15600
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Cianidanolum [INN-Latin]
AI3-22757
EINECS 205-825-1
(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
UNII-8R1V1STN48
Catechol (+)
(+/-)-Catechin
8R1V1STN48
NSC2819
(2R,3S)-3,3',4',5,7-Flavanpentol
CATECHIN, D
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-
Catechu
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
CHEMBL311498
DTXSID3022322
(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol
MFCD00075649
5J4Y243W61
100786-01-4
Gambier
Katha
trans-(+)-3,3',4',5,7-Flavanpentol
Zyma
Cianidanolum (INN-Latin)
Cyanidanol-3
CIANIDANOL (MART.)
CIANIDANOL [MART.]
(+)-Cyanidol-3
Cutch (dye)
(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
(+)-CATECHIN (USP-RS)
(+)-CATECHIN [USP-RS]
Catechin-(+,-) hydrate
Epicatechin-(-)
Catechin (hydrate)
Cianidanol [INN:JAN]
MLS001056745
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol
Catechine dl-form
(+-)-catechin
(+/-)-catechol
KB 53
SR-01000075742
SMR000326724
Catechinate
Catechuate
Drenoliver
rac-catechin
Tanningenic acid
DL-Catechine
UNII-5J4Y243W61
(+)-Catechin;Cianidanol;Catechuic acid
Z 7300
Teafuran 30A
KXN
Prestwick_998
Sunkatol No. 1
EINECS 230-731-2
Slim 2
2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol
RACEMIC CATECHIN
Spectrum_000395
(+)-Catechin,(S)
2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #
CATECHIN [MI]
CATECHIN, DL-
CATECHIN [VANDF]
CIANIDANOL [INN]
CIANIDANOL [JAN]
Prestwick0_000642
Prestwick0_000817
Prestwick1_000642
Prestwick1_000817
Prestwick2_000642
Prestwick2_000817
Prestwick3_000642
Spectrum2_000167
Spectrum3_000242
Spectrum4_001763
Spectrum5_000345
Epitope ID:116872
(+/-)-Catechin xHydrate
CIANIDANOL [WHO-DD]
Lopac0_000219
SCHEMBL19741
BSPBio_000643
BSPBio_001624
KBioGR_002245
KBioSS_000875
8001-48-7
154-23-4 , anhydride
BIDD:ER0378
DivK1c_000647
SPBio_000033
SPBio_002564
SPBio_002634
CATECHIN DL-FORM [MI]
BPBio1_000709
cid_107957
DTXCID202322
(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
CATECHOL, (+/-)-
ACon1_001489
BDBM23416
BDBM60836
CIANIDANOL, (+/-)-
GTPL13091
HMS502A09
KBio1_000647
KBio2_000875
KBio2_003443
KBio2_006011
KBio3_001124
YK-85 Light Yellow Powder 85
4c94
NINDS_000647
DTXSID001349029
HMS1570A05
HMS1570D15
HMS2097A05
HMS3260L19
Pharmakon1600-00210205
(+)-Catechin, analytical standard
HY-N0898
TNP00270
Tox21_500219
CCG-40007
LMPK12020001
NSC755824
s3974
s4722
STL570276
trans3,3,4,5,7 pentahydroxyflavane
AKOS015960546
trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
CS-3759
DB14086
LP00219
MCULE-1532117250
ND-0342
NSC-755824
SDCCGMLS-0066526.P001
SDCCGSBI-0050207.P004
IDI1_000647
NCGC00017331-01
NCGC00017331-02
NCGC00017331-03
NCGC00017331-04
NCGC00017331-05
NCGC00017331-19
NCGC00093689-01
NCGC00093689-02
NCGC00093689-03
NCGC00260904-01
AC-11608
AC-35859
AS-72772
NCI60_002303
(+)-Catechin 1000 microg/mL in Acetone
SBI-0050207.P003
1ST000259
EU-0100219
NS00004541
( inverted exclamation markA)-Catechin hydrate
(+)-Catechin 1000 microg/mL in Acetonitrile
C 1251
C06562
D95105
H10916
AB00051886_13
EN300-6498629
(+/-)-Catechin 1000 microg/mL in Acetonitrile
A809512
A878497
NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)
Q415007
(+)-CATECHIN (CONSTITUENT OF MARITIME PINE)
Q-100183
SR-01000075742-1
SR-01000075742-7
SR-01000075742-8
SR-01000075742-9
BRD-K58736316-001-07-9
BRD-K58736316-001-08-7
SR-01000075742-10
SR-01000075742-12
SR-01000075742-14
(+)-CATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]
D4A04A57-7609-451F-A446-53F4DFAD15F5
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate
(+)-Catechin, United States Pharmacopeia (USP) Reference Standard
(+)-CATECHIN (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)
(+)-CATECHIN (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)
(+)-Catechin, Pharmaceutical Secondary Standard; Certified Reference Material
(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;hydrate
(2R-trans)-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)
2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
2H-1-BENZOPYRAN-3,5,7-TRIOL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2S,3R)-REL-
321-01-7
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
Microorganism:

No

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
Molweight290.27
LogP0.4
Atoms21
Bonds1
H-bond Acceptor6
H-bond Donor5
Chemical Classificationbenzenoids flavonoids aromatic compounds phenols diols ethers flavonols
CHEBI-ID15600
Supernatural-IDSN0284216-02

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
Massbank-Links
Massbank Spectrum MSBNK-BGC_Munich-RP017801
Massbank Spectrum MSBNK-BGC_Munich-RP017802
Massbank Spectrum MSBNK-BGC_Munich-RP017803
Massbank Spectrum MSBNK-BGC_Munich-RP017811
Massbank Spectrum MSBNK-BGC_Munich-RP017812
Massbank Spectrum MSBNK-BGC_Munich-RP017813
Massbank Spectrum MSBNK-BS-BS003013
Massbank Spectrum MSBNK-BS-BS003014
Massbank Spectrum MSBNK-BS-BS003015
Massbank Spectrum MSBNK-BS-BS003016
Massbank Spectrum MSBNK-IPB_Halle-PB001329
Massbank Spectrum MSBNK-IPB_Halle-PB001330
Massbank Spectrum MSBNK-IPB_Halle-PB001331
Massbank Spectrum MSBNK-IPB_Halle-PB001332
Massbank Spectrum MSBNK-IPB_Halle-PB002429
Massbank Spectrum MSBNK-IPB_Halle-PB002430
Massbank Spectrum MSBNK-IPB_Halle-PB002431
Massbank Spectrum MSBNK-IPB_Halle-PB002432
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000403
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS045501
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS045502
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS045503
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS045504
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS045507
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS045508
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT104550
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT204550
Massbank Spectrum MSBNK-RIKEN-PR100262
Massbank Spectrum MSBNK-RIKEN-PR100687
Massbank Spectrum MSBNK-RIKEN-PR302549
Massbank Spectrum MSBNK-RIKEN-PR302555
Massbank Spectrum MSBNK-RIKEN-PR302561
Massbank Spectrum MSBNK-RIKEN-PR302567
Massbank Spectrum MSBNK-RIKEN-PR302573
Massbank Spectrum MSBNK-RIKEN-PR302579
Massbank Spectrum MSBNK-RIKEN-PR302585
Massbank Spectrum MSBNK-RIKEN-PR302591
Massbank Spectrum MSBNK-RIKEN-PR302597
Massbank Spectrum MSBNK-RIKEN-PR302603
Massbank Spectrum MSBNK-RIKEN-PR302609
Massbank Spectrum MSBNK-RIKEN-PR302615

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaLentinus EdodesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaLentinus EdodesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes


2-phenylacetaldehyde

Mass-Spectra

Compound Details

Synonymous names
phenylacetaldehyde
2-phenylacetaldehyde
122-78-1
Benzeneacetaldehyde
Hyacinthin
Phenylethanal
alpha-Tolualdehyde
2-Phenylethanal
Phenylacetic aldehyde
Oxophenylethane
alpha-Toluic aldehyde
Acetaldehyde, phenyl-
Benzylcarboxaldehyde
1-Oxo-2-phenylethane
Phenacetaldehyde
phenyl acetaldehyde
phenyl-Acetaldehyde
.alpha.-Tolualdehyde
Benzacetaldehyde
Phenylacetaldehyde (natural)
alpha-Phenylacetaldehyde
Benzenacetaldehyde
.alpha.-Toluic aldehyde
FEMA No. 2974
UNII-U8J5PLW9MR
NSC 406309
U8J5PLW9MR
EINECS 204-574-5
alpha-Tolyaldehyde
Acetaldehyde, phenyl- (8CI)
DTXSID3021483
CHEBI:16424
AI3-02175
NSC-406309
a-Tolyaldehyde
DTXCID501483
FEMA NO. 2874
CAS-122-78-1
benzeneethanal
a-Tolualdehyde
2-phenylethanone
a-toluic aldehyde
Phenylacetoaldehyde
benzene acetaldehyde
a-Phenylacetaldehyde
2-phenyl-acetaldehyde
bmse000427
NCIOpen2_003602
Phenylacetaldehyde, >=90%
SCHEMBL18972
PHENYLACETALDEHYDE [MI]
PHENYLACETALDEHYDE [FCC]
CHEMBL1233464
PHENYLACETALDEHYDE [FHFI]
STR00412
Tox21_201582
Tox21_302945
MFCD00006993
NSC406309
s9357
AKOS000119316
CCG-266073
CS-W011205
DB02178
HY-W010489
MCULE-3725701027
Phenylacetaldehyde, >=95%, FCC, FG
NCGC00249076-01
NCGC00256522-01
NCGC00259131-01
DB-041686
NS00013128
P0119
EN300-18996
C00601
D78329
10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1
A804962
Q424998
doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1
Q-201558
F2190-0653
Z104472146
D60A2590-0A65-4BA8-A05B-D8423408535C
InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H
Microorganism:

Yes

IUPAC name2-phenylacetaldehyde
SMILESC1=CC=C(C=C1)CC=O
InchiInChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
FormulaC8H8O
PubChem ID998
Molweight120.15
LogP1.8
Atoms9
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aldehydes aromatic compounds
CHEBI-ID16424
Supernatural-IDSN0075259

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAKunze et al. 2013
ProkaryotaPseudomonas AeruginosaNANAKunze et al. 2013
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaAcinetobacter RadioresistensNATimm et al. 2018
ProkaryotaStaphylococcus EpidermidisNATimm et al. 2018
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
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
EukaryotaTuber Magnatumcollected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
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
EukaryotaBotrytis Sp.NAKikuchi et al. 1983
EukaryotaFusarium Sp.NATakeuchi et al. 2012
EukaryotaAspergillus Sp.NASeifert and King 1982
EukaryotaGanoderma ApplanatumNAZiegenbein et al. 2010
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
ProkaryotaStenotrophomonas MaltophiliaReduction 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
ProkaryotaStaphylococcus Xylosusn/aNASchulz and Dickschat 2007
ProkaryotaLactococcus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaArthrobacter Globiformisn/aNASchulz and Dickschat 2007
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
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al. 2000
EukaryotaPleurotus EryngiinanaUsami et al. 2014
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
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
Meyerozyma GuilliermondiiXiong 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 ColiLBMCC-IMSno
ProkaryotaPseudomonas AeruginosaLBMCC-IMSno
EukaryotaCandida ParapsilosisTSBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaAcinetobacter RadioresistensTSASPME, GC-MSno
ProkaryotaStaphylococcus EpidermidisMOPS glucose+EZSPME, GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaTuber MagnatumGC-MS-Ono
ProkaryotaStaphylococcus EpidermidisBHI media, LB media, MHB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSyes
EukaryotaBotrytis Sp.no
EukaryotaFusarium Sp.no
EukaryotaAspergillus Sp.no
EukaryotaGanoderma Applanatumno
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
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaLactococcus Sp.n/an/ano
ProkaryotaArthrobacter Globiformisn/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaArthrobacter Nitroguajacolicusn/an/ano
ProkaryotaLysobacter Gummosusn/an/ano
ProkaryotaSporosarcina Ginsengisolin/an/ano
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
ProkaryotaBurkholderia GraminisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaTrametes SuaveolensnaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaTuber IndicumNoneNoneyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
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


Benzene-1,2,3-triol

Mass-Spectra

Compound Details

Synonymous names
pyrogallol
benzene-1,2,3-triol
87-66-1
1,2,3-trihydroxybenzene
pyrogallic acid
1,2,3-benzenetriol
fourrine PG
Fouramine Brown AP
fourrine 85
Pyro
Piral
C.I. Oxidation Base 32
fouramine base ap
C.I. 76515
1,2,3-Trihydroxybenzen
CI Oxidation Base 32
Benzene, 1,2,3-trihydroxy-
NSC 5035
2,3-Dihydroxyphenol
CCRIS 1940
HSDB 794
NSC-5035
EINECS 201-762-9
UNII-01Y4A2QXY0
BRN 0907431
01Y4A2QXY0
CI 76515
DTXSID6025983
CHEBI:16164
AI3-00709
1,2,3-Trihydroxybenzen [Czech]
1,2,3-TRIHYDROXY-BENZENE
benzene-1,2-3-triol
CHEMBL307145
DTXCID905983
4-06-00-07327 (Beilstein Handbook Reference)
Benzene-1,2,3-triol (Pyrogallol)
MFCD00002192
NCGC00091507-01
PYROGALLOL (MART.)
PYROGALLOL [MART.]
1,2,3-Trihydroxybenzen (CZECH)
acid, Pyrogallic
CAS-87-66-1
Pyrogallol [NF]
PYG
PYROGALLOL, ACS
Pyrogallic
Pyrogallol;
trihydroxybenzene
1,3-Benzenetriol
Pyrogallol, 98%
PYROP
Pyrogallol ACS grade
1,3-Trihydroxybenzen
Pyrogallic Acid,(S)
1,3-Trihydroxybenzene
PYROGALLOL [MI]
Pyrogallol, ACS reagent
PYROGALLOL [HSDB]
PYROGALLOL [INCI]
Benzene,2,3-trihydroxy-
WLN: QR BQ CQ
PYROGALLOL [VANDF]
SCHEMBL3532
PYROGALLOL [WHO-DD]
C.I. Oxidation Base 32
MLS001066376
Pyrogallol, analytical standard
1,2,3-Trihydroxybenzene, XIV
Pyrogallol, >=98% (HPLC)
Pyrogallol, p.a., ACS reagent
NSC5035
BCP15871
HY-N1579
Pyrogallol, ACS reagent, >=99%
STR08708
Tox21_111143
Tox21_202373
BBL011607
BDBM50031472
Pyrogallol, Vetec(TM) reagent grade
s3885
STL163335
AKOS000120163
AM10660
CCG-266100
CS-W019928
MCULE-6282052463
1,2,3-Benzenetriol (ACD/Name 4.0)
NCGC00091507-02
NCGC00091507-03
NCGC00259922-01
Pyrogallol, purum, >=98.0% (HPLC)
AC-11384
BP-12538
DA-40956
GMN
Pyrogallol, SAJ first grade, >=98.0%
SMR000471842
Pyrogallol, JIS special grade, >=99.0%
NS00014915
P0570
EN300-18055
A15863
C01108
AB-131/40221933
Q388692
W-104009
Z57127553
2,3-Dihydroxyphenol; Benzene-1,2,3-triol; NSC 5035
F0001-2163
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
30813-84-4
Microorganism:

No

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
Molweight126.11
LogP0.5
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor3
Chemical Classificationbenzenoids acids phenols aromatic compounds
CHEBI-ID16164
Supernatural-IDSN0417113

mVOC Specific Details

Boiling Point
DegreeReference
309 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes


1-methoxy-4-[(E)-prop-1-enyl]benzene

Mass-Spectra

Compound Details

Synonymous names
ANETHOLE
trans-Anethole
4180-23-8
104-46-1
(E)-Anethole
p-Propenylanisole
(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene
Anise camphor
Isoestragole
4-Propenylanisole
Monasirup
Anethol
cis-Anethol
(E)-p-Propenylanisole
trans-p-Propenylanisole
trans-Anethol
p-Anethole
Anethole, trans
Anisole, p-propenyl-
1-Methoxy-4-(prop-1-en-1-yl)benzene
1-methoxy-4-[(E)-prop-1-enyl]benzene
(E)-Anethol
Aniskampfer
Anethole, trans-
trans-1-p-Anisylpropene
p-1-Propenylanisole
(E)-1-(4-Methoxyphenyl)propene
1-Methoxy-4-propenylbenzene
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
4-Methoxypropenylbenzene
trans-4-(1-Propenyl)anisole
FEMA No. 2086
Benzene, 1-methoxy-4-(1-propenyl)-
(E)-1-Methoxy-4-(1-propenyl)benzene
trans-p-Methoxy-beta-methylstyrene
1-Methoxy-4-(1-propenyl)benzene
4-Methoxy-1-propenylbenzene
p-Propenylphenyl methyl ether
Propene, 1-(p-methoxyphenyl)-
t-anethole
1-Propene, 1-(4-methoxyphenyl)-
Anethole (natural)
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
trans-1-Methoxy-4-(1-propenyl)benzene
trans-p-Anethole
Benzene, 1-methoxy-4-(1E)-1-propenyl-
NSC 4018
MFCD00009284
Q3JEK5DO4K
NSC-209529
1-Methoxy-4-(1E)-1-propen-1-ylbenzene
Benzene, 1-methoxy-4-(1-propen-1-yl)-
p-Methoxy-.beta.-methylstyrene
50770-19-9
DTXSID9020087
Trans-Anethole ((E)-Anethole)
CHEBI:35616
NSC4018
Anethole (NF)
Anethole [NF]
(E)-1-p-Methoxyphenylpropene
Methoxy-4-propenylbenzene
(E)?-Anethole
trans-1-(p-Methoxyphenyl)-1-propene
trans-1-(4-Methoxyphenyl)-1-propene
DTXCID0086
DTXCID2087
1-Methoxy-4-((1E)-1-propenyl)benzene
E-anethole
trans-Anethole (natural)
1-(4-Methoxyphenyl)-1(3)-propene
Acintene O
(E)-1-methoxy-4-(prop-1-enyl)benzene
p-(1-Propenyl)anisole
CAS-104-46-1
4-(1-propenyl)anisole
Propenylanisole, p-, (E)-
CAS-4180-23-8
Anethol (synthetic)
Anisole, p-propenyl-, trans-
Anisole, p-propenyl-, (E)-
CCRIS 2481
1-(p-Methoxyphenyl)propene
1-p-Methoxyphenylpropene, trans-
Caswell No. 051B
p-Propenylmethoxybenzene
FEMA Number 2086
SR-05000001866
1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
4-06-00-03796 (Beilstein Handbook Reference)
EINECS 224-052-0
UNII-Q3JEK5DO4K
Methoxy-beta-methylstyrene, trans-p-
CHEBI:2716
DTXSID4020086
NSC 209529
p-Methoxy-beta-methylstyrene
BRN 0636190
trans-1-(p-Methoxyphenyl)propene
UNII-A79C64YD3Q
1-Methoxy-4-(1-propenyl)benzene, (E)-
CCRIS 6211
1-Methoxy-4-[1-propenyl]benzene #
Anisole, trans-
HSDB 1427
|trans|-Anethole
NCGC00091493-01
Benzene, 1-methoxy-4-(propenyl)-
EINECS 203-205-5
EINECS 256-753-2
EPA Pesticide Chemical Code 015604
BRN 0774229
Benzene, 1-methoxy-4-(propen-1-yl)-
trans-Anethole, 99%
ANETHOLE [INCI]
ANETHOLE [FCC]
AI3-00380
ANETHOLE [II]
ANETHOLE [MI]
4-trans-propenyl-anisole
ANETHOLE [VANDF]
Spectrum5_000727
ANETHOLE [USP-RS]
ANETHOLE [WHO-DD]
ANETHOLE, (E)-
EC 224-052-0
ghl.PD_Mitscher_leg0.12
SCHEMBL48599
BSPBio_002818
trans-p-Methoxypropenylbenzene
2-06-00-00523 (Beilstein Handbook Reference)
SPECTRUM1503705
TRANS-ANETHOLE [FHFI]
WLN: 2U1R DO1
Anethol, natural, 99%, FG
A79C64YD3Q
CHEMBL452630
WLN: 2U1R DO1 -T
HMS1922I20
HMS2089P20
HMS2093I09
HMS3885E16
Pharmakon1600-01503705
trans-Anethole, analytical standard
HY-B0900
NSC-4018
Tox21_111139
Tox21_202001
Tox21_202282
Tox21_300132
BBL027751
CCG-38720
NSC209529
NSC758626
s3779
STK801277
trans-p-Methoxy-.beta.-methylstyrene
trans-Anethole, >=99%, FCC, FG
AKOS000121299
Tox21_111139_1
DS-2756
NSC-758626
methyl 4-(prop-1-en-1-yl)phenyl ether
NCGC00091493-02
NCGC00091493-03
NCGC00091493-04
NCGC00091493-05
NCGC00091493-06
NCGC00091493-07
NCGC00091493-09
NCGC00254015-01
NCGC00259550-01
NCGC00259831-01
AC-34207
LS-13792
SBI-0052758.P002
trans-Anethole, purum, >=98.0% (GC)
NS00001178
P0494
S3990
EN300-18430
Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
D02377
D70168
AB00053256-02
AB00053256_03
EN300-1695718
A873002
Q255564
(E)-ANETHOLE (CONSTITUENT OF MYRRH) [DSC]
Q-201853
SR-05000001866-1
SR-05000001866-2
W-108812
BRD-K49060658-001-01-5
trans-Anethole, primary pharmaceutical reference standard
Z2315575049
Anethole, United States Pharmacopeia (USP) Reference Standard
BENZENE,1-METHOXY,4-PROPENYL(TRANS) TRANS ANETHOL
InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3
trans-Anethole, Pharmaceutical Secondary Standard; Certified Reference Material
26795-32-4
Microorganism:

Yes

IUPAC name1-methoxy-4-[(E)-prop-1-enyl]benzene
SMILESCC=CC1=CC=C(C=C1)OC
InchiInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
FormulaC10H12O
PubChem ID637563
Molweight148.2
LogP3.3
Atoms11
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds ethers phenols
CHEBI-ID35616
Supernatural-IDSN0335873-02

mVOC Specific Details

Boiling Point
DegreeReference
234 °C peer reviewed
Volatilization
The Henry's Law constant for anethole can be estimated to be 7.18X10-5 atm-cu m/mole using a structure estimation method(1). This value of Henry's Law constant indicates that volatilization from water is not rapid but possibly significant(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 18 hours(2). The volatilization half-life from a model environmental lake (1 meter deep) can be estimated to be about 9 days(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 p.1515 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indexes, the Koc for anethole can be estimated to be about 680(1). The Koc for anethole can be estimated to be about 327 based on an experimental water solubility of 111 mg/L(3) and a regression derived equation(2). According to a suggested classification scheme(4), these estimated Koc values suggest that anethole has medium to low soil mobility.
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990) (3) Yalkowsky SH; Arizona Database of Aqueous Solubilities. Univ of AZ, College of Pharmacy (1989) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.45 Pa @ 294 deg KDaubert, 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
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Meyerozyma GuilliermondiiXiong et al. 2023
Saccharomyces CerevisiaeJi et al. 2024
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


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


1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

Mass-Spectra

Compound Details

Synonymous names
(+)-Cuparene
Cuparene
16982-00-6
(R)-Cuparene
(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
Cuparene, (+)-
56324-31-3
(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene
24IR5X2B93
Toluene, p-(1,2,2-trimethylcyclopentyl)-, (R)-(+)-
Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (R)-
UNII-24IR5X2B93
EINECS 241-061-5
1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene #
(R)-1-(p-Tolyl)-1,2,2-trimethylcyclopentane
DTXSID70168762
CHEBI:167407
MFCD00043118
AKOS015914036
LMPR0103140001
SB46933
TS-10159
NS00021037
J-010581
(+)-Cuparene, >=99.0% (sum of enantiomers, GC)
Q27253858
Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (theta)-
BENZENE, 1-METHYL-4-(1,2,2-TRIMETHYLCYCLOPENTYL)-, (.THETA.)-
Microorganism:

No

IUPAC name1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
SMILESCC1=CC=C(C=C1)C2(CCCC2(C)C)C
InchiInChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
FormulaC15H22
PubChem ID86895
Molweight202.33
LogP5.5
Atoms15
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes
CHEBI-ID167407
Supernatural-IDSN0348755-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaAspergillus FischeriNADickschat et al. 2018
EukaryotaLaccaria Bicolorn/aNAMueller et al. 2013
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaPholiota Squarrosan/aNAMueller et al. 2013
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaAspergillus Fischerimedium 129CLSA-GCMSno
EukaryotaLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaGanoderma LucidumnaGC/MSno


(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

Mass-Spectra

Compound Details

Synonymous names
hesperetin
Hesperitin
520-33-2
3',5,7-Trihydroxy-4'-methoxyflavanone
(-)-hesperetin
(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
YSO2
41001-90-5
5,7,3'-Trihydroxy-4'-methoxyflavanone
Cyanidanon 4'-methyl ether 1626
NSC 57654
Prestwick_908
(-)-(S)-hesperetin
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
NSC-57654
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
Eriodictyol 4'-monomethyl ether
CHEBI:28230
Q9Q3D557F1
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
MFCD00075646
(2S)-hesperetin
(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
(2s)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydro-4h-1-Benzopyran-4-One
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
EINECS 208-290-2
Hesperitine
UNII-Q9Q3D557F1
(S)-Hesperetin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperetin)
6JP
TNP00238
(+-)-Hesperetin
(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
4'-Methoxy-3',5,7-trihydroxyflavanone
Spectrum_000181
HESPERETIN [MI]
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
Prestwick0_000124
Prestwick1_000124
Prestwick2_000124
Prestwick3_000124
Spectrum2_001793
Spectrum3_001104
Spectrum4_001935
Spectrum5_000683
HESPERETIN [FHFI]
HESPERETIN [INCI]
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone
Oprea1_828704
SCHEMBL39833
BSPBio_000168
BSPBio_002808
KBioGR_002311
KBioSS_000661
SPECTRUM310012
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN)
MLS002154205
BIDD:ER0512
DivK1c_001039
SPBio_001745
SPBio_002107
BPBio1_000186
CHEMBL399121
DTXSID4022319
FEMA NO. 4313
BCBcMAP01_000087
BDBM23418
GTPL10953
HMS503O19
KBio1_001039
KBio2_000661
KBio2_003229
KBio2_005797
KBio3_002028
NINDS_001039
HMS1568I10
HMS2095I10
HMS2230M09
HMS3649H22
HMS3884N11
NP-13
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
BCP28273
HY-N0168
BBL104011
CCG-38441
LMPK12140003
s2308
STL557824
AKOS016339567
AC-7970
DB01094
KS-5307
SDCCGMLS-0066605.P001
IDI1_001039
SMP1_000148
NCGC00016482-01
NCGC00016482-02
NCGC00016482-03
NCGC00016482-04
NCGC00142415-01
NCGC00142415-02
1ST40171
5,7, 3'-Trihydroxy-4'-methoxyflavanone
CAS-520-33-2
SMR001233491
Flavanone, 3',5,7-trihydroxy-4'-methoxy-
H0721
Hesperitin; Hesperin; YSO2; Prestwick_908
NS00014845
SW197026-2
C01709
H10029
A828900
Discontinued. Please see H289480 or H289501
Q411310
SR-01000946723
SR-01000946723-1
BRD-K30553453-001-05-8
BRD-K30553453-001-08-2
Flavanone, 3',5, 7-trihydroxy-4'-methoxy- (VAN)
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)
(S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;Hesperetin
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
2,3-DIHYDRO-5,7-DIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
Microorganism:

No

IUPAC name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
InchiInChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
FormulaC16H14O6
PubChem ID72281
Molweight302.28
LogP2.4
Atoms22
Bonds2
H-bond Acceptor6
H-bond Donor3
Chemical Classificationaromatic compounds glycosides benzenoids ethers ketones phenols
CHEBI-ID28230
Supernatural-IDSN0006614-01

mVOC Specific Details

1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003469
Massbank Spectrum MSBNK-BS-BS003470
Massbank Spectrum MSBNK-BS-BS003471
Massbank Spectrum MSBNK-BS-BS003472
Massbank Spectrum MSBNK-BS-BS003473
Massbank Spectrum MSBNK-BS-BS003474
Massbank Spectrum MSBNK-Fiocruz-FIO00130
Massbank Spectrum MSBNK-Fiocruz-FIO00131
Massbank Spectrum MSBNK-Fiocruz-FIO00132
Massbank Spectrum MSBNK-Fiocruz-FIO00133
Massbank Spectrum MSBNK-Fiocruz-FIO00134
Massbank Spectrum MSBNK-Fiocruz-FIO00135
Massbank Spectrum MSBNK-Fiocruz-FIO00136
Massbank Spectrum MSBNK-Fiocruz-FIO00137
Massbank Spectrum MSBNK-Fiocruz-FIO00138
Massbank Spectrum MSBNK-Fiocruz-FIO00139
Massbank Spectrum MSBNK-RIKEN-PR100772
Massbank Spectrum MSBNK-RIKEN-PR302864
Massbank Spectrum MSBNK-RIKEN-PR302870
Massbank Spectrum MSBNK-RIKEN-PR302876
Massbank Spectrum MSBNK-RIKEN-PR302882
Massbank Spectrum MSBNK-RIKEN-PR302888
Massbank Spectrum MSBNK-RIKEN-PR302894
Massbank Spectrum MSBNK-RIKEN-PR302900
Massbank Spectrum MSBNK-RIKEN-PR302906
Massbank Spectrum MSBNK-RIKEN-PR302912
Massbank Spectrum MSBNK-RIKEN-PR302918
Massbank Spectrum MSBNK-RIKEN-PR302924
Massbank Spectrum MSBNK-RIKEN-PR302930

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaHPLCyes


2-pentylfuran

Mass-Spectra

Compound Details

Synonymous names
2-PENTYLFURAN
3777-69-3
2-Amylfuran
2-n-Pentylfuran
Furan, 2-pentyl-
Furan, pentyl-
PENTYLFURAN
FEMA No. 3317
6I0QAJ1JZQ
DTXSID9047679
CHEBI:89197
64079-01-2
2-Pentylfuran (natural)
2-(N-Pentyl)furan
EINECS 223-234-7
UNII-6I0QAJ1JZQ
BRN 0107854
2-pentylfurane
CCRIS 8807
2-pentyl-furan
2-Pentylfuran; 2-Amylfuran; 2-n-Pentylfuran; Dihydro-5-pentyl-2(hydro)-furan
Furane, 2-pentyl
MFCD00036497
AMYLFURAN
5-17-01-00390 (Beilstein Handbook Reference)
2-Amylfuran; 2-Pentyl furan
2-PENTYLFURAN [FHFI]
Amyl furan (2-Pentyl furan)
SCHEMBL221257
CHEMBL3182720
DTXCID7027679
2-Pentylfuran, >=98%, FG
FEMA 3317
2-Pentylfuran, analytical standard
HY-N7398
Tox21_303542
s9334
AKOS015913798
SB61015
NCGC00257337-01
BS-22948
PD144438
CAS-3777-69-3
DB-003325
CS-0119428
NS00011970
P1209
2-Pentylfuran 100 microg/mL in Acetonitrile
2-Pentylfuran, natural (US), >=97%, FG
H11330
EN300-7399562
A823863
W-106514
Q27161382
Z1255423587
Microorganism:

Yes

IUPAC name2-pentylfuran
SMILESCCCCCC1=CC=CO1
InchiInChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
FormulaC9H14O
PubChem ID19602
Molweight138.21
LogP3.7
Atoms10
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds ethers heterocyclic compounds furan derivatives
CHEBI-ID89197
Supernatural-IDSN0461056

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus Versicolorwild strainsSchleibinger et al. 2005
EukaryotaChaetomium Globosumwild strainsSchleibinger et al. 2005
EukaryotaEurotium Amstelodamiwild strainsSchleibinger et al. 2005
EukaryotaPenicillium Brevicompactumwild strainsSchleibinger et al. 2005
EukaryotaHypoxylon AnthochroumNAMacías-Rubalcava et al. 2018
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
ProkaryotaPseudomonas Pseudoalcaligenespromotes the growth of Zea mays L. and confer the resistance to drought stress in this maizeApplied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University IslamabadYasmin et al. 2021
EukaryotaTrichoderma VirideNAMoisan et al. 2021
EukaryotaTrichoderma Asperellumreduce downy mildew severity on Vitis vinifera (grapevine plants)Cotxarrera et al., 2002Lazazzara et al. 2021
EukaryotaTrichoderma Atroviridereduce downy mildew severity on Vitis vinifera (grapevine plants)Pertot et al., 2008Lazazzara et al. 2021
EukaryotaTrichoderma Harzianumreduce downy mildew severity on Vitis vinifera (grapevine plants)Eladet al., 1997Lazazzara et al. 2021
EukaryotaTrichoderma VirideNAHung et al. 2013
EukaryotaXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al. 2016
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/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
EukaryotaLaccaria Bicolorn/aNAMueller et al. 2013
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaPholiota Squarrosan/aNAMueller et al. 2013
EukaryotaVerticillium Longisporumn/aNAMueller et al. 2013
EukaryotaStropharia Rugosoannulatan/aNAMueller et al. 2013
EukaryotaAspergillus Flavusn/aNABeck et al. 2012
EukaryotaAspergillus Parasiticusn/aNABeck et al. 2012
EukaryotaAspergillus Nigern/aNABeck et al. 2012
EukaryotaPenicillium Glabrumn/aNABeck et al. 2012
EukaryotaRhizopus Stolonifern/aNABeck et al. 2012
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al. 2000
EukaryotaTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al. 2015
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
EukaryotaTrichoderma AtrovirideNAStoppacher et al. 2010
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus Versicoloringrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaChaetomium Globosumingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaEurotium Amstelodamiingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaPenicillium Brevicompactumingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaHypoxylon Anthochroumrice medium (RM, 300g of rice and 300ml of water)SPME, GC-MSyes
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaPseudomonas PseudoalcaligenesLB mediaSPME/GC-MSno
EukaryotaTrichoderma Viride1/5th PDA mediumGC-MSno
EukaryotaTrichoderma AsperellumPDA mediaHS-SPME/GC-MSyes
EukaryotaTrichoderma AtroviridePDA mediaHS-SPME/GC-MSyes
EukaryotaTrichoderma HarzianumPDA mediaHS-SPME/GC-MSyes
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
EukaryotaXylaria Sp.PDA mediumSPME-GC/MSyes
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
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 Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaAspergillus Flavuspotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaAspergillus Parasiticuspotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaAspergillus Nigerpotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaPenicillium Glabrumpotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaRhizopus Stoloniferpotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaTrametes SuaveolensnaGC/MSno
EukaryotaTuber AestivumnaSPME-GC/MSno
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
EukaryotaTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno


1-methyl-2-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
O-CYMENE
2-Isopropyltoluene
527-84-4
o-Cymol
1-Isopropyl-2-methylbenzene
o-Isopropyltoluene
CYMENE, ORTHO
1-Methyl-2-isopropylbenzene
1-methyl-2-propan-2-ylbenzene
1-Methyl-2-(1-methylethyl)benzene
ortho-cymene
1-Methyl-2-isopropylbenzol
Benzene, methyl(1-methylethyl)-
Benzene, 1-methyl-2-(1-methylethyl)-
HSDB 3427
EINECS 208-426-0
NSC 73976
BRN 1850838
UNII-2T13HF3266
NSC-73976
2T13HF3266
1-methyl,2-n-isopropylbenzene
25155-15-1
1-(1-methylethyl)-2-methylbenzene
4-05-00-01057 (Beilstein Handbook Reference)
1-Methyl-2-(1-methylethyl)-benzene
2-Isopropyltoluene 100 microg/mL in Acetonitrile
isopropyl toluene
cymene (ortho-)
o-Cymene, 98%
2-Methylisopropylbenzene
O-ISOPROPELTOLUENE
O-CYMENE [MI]
O-Mentha-1,3,5-triene
DTXSID1052165
CHEBI:89263
1-methyl-2-(propan-2-yl)benzene
NSC73976
MFCD00008888
AKOS015840505
UN 2046
BS-52939
1-Methyl-2-(1-methylethyl)benzene, 9CI
o-Cymene [UN2046] [Flammable liquid]
CS-0368263
NS00010825
T71005
Q27161449
Microorganism:

Yes

IUPAC name1-methyl-2-propan-2-ylbenzene
SMILESCC1=CC=CC=C1C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
FormulaC10H14
PubChem ID10703
Molweight134.22
LogP3.4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID89263
Supernatural-IDSN0422011

mVOC Specific Details

Boiling Point
DegreeReference
178 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-334
Volatilization
The Henry's Law constant for o-cymene is estimated as 0.011 atm-cu m/mole(SRC) derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.29 mg/L(2). This Henry's Law constant indicates that o-cymene 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 3.5 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 4.6 days(SRC). o-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). o-Cymene is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Okouchi S et al; Environ Int 18: 249-61 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of o-cymene can be estimated to be 1140(SRC). According to a classification scheme(2), this estimated Koc value suggests that o-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 5, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.5 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrianSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaSerratia Proteamaculansn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaFusarium Culmorumwater agar supplied with artificial root exudatesGC/MS-Q-TOFno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno


1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Mass-Spectra

Compound Details

Synonymous names
camphor
76-22-2
2-Camphanone
DL-Camphor
2-Bornanone
(+/-)-Camphor
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one
Bornan-2-one
(+)-Camphor
Alphanon
Kampfer
21368-68-3
Formosa camphor
Laurel camphor
Matricaria camphor
Camphor, synthetic
Bornane, 2-oxo-
1,7,7-Trimethylnorcamphor
464-48-2
Japan camphor
2-Camphonone
Huile de camphre
2-Kamfanon
l-(-)-Camphor
2-Keto-1,7,7-trimethylnorcamphane
1,7,7-Trimethylbicyclo[2.2.1]-2-heptanone
D-(+)-Camphor
Norcamphor, 1,7,7-trimethyl-
DTXSID5030955
CHEBI:36773
4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
DL-Bornan-2-one
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-
Caswell No. 155
SYNTHETIC CAMPHOR
DTXCID3010955
1,7,7-Trimethylbicyclo(2.2.1)-2-heptanone
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one
Zang Qi
HSDB 37
(-)-Alcanfor
MFCD00074738
( inverted exclamation markA)-Camphor
Camphor, (1R,4R)-(+)-
Camphor, (+/-)-
EINECS 200-945-0
EINECS 244-350-4
UNII-5TJD82A1ET
EPA Pesticide Chemical Code 015602
BRN 1907611
BRN 3196099
AI3-18783
(1RS,4RS)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one
Formosa
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (.+/-.)-
Camphor (USP)
EC 200-945-0
0-07-00-00135 (Beilstein Handbook Reference)
4-07-00-00213 (Beilstein Handbook Reference)
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R)-
racemic camphor
NSC26351
DisperseYellow3
MFCD00064149
Camphor, natural
DL-2-Bornanone
8008-51-3
()-Camphor
Heet (Salt/Mix)
Sarna (Salt/Mix)
(?)-Camphor
dl-Camphor (JP17)
(.+/-.)-Camphor
SCHEMBL16068
Camphor, (.+/-.)-
MLS001055495
CHEMBL15768
DivK1c_000724
GTPL2422
HMS502E06
KBio1_000724
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-
NINDS_000724
HMS2268A06
HMS3885J06
HY-N0808
Tox21_200237
BBL012963
s3851
s4516
STK803534
AKOS000118728
AKOS022060577
AC-5284
CCG-266237
CCG-266238
DB14156
LMPR0102120001
MCULE-2476865084
UN 2717
CAS-76-22-2
IDI1_000724
USEPA/OPP Pesticide Code: 015602
NCGC00090681-05
NCGC00090730-01
NCGC00090730-02
NCGC00090730-05
NCGC00257791-01
1ST40229
AC-15523
SMR000386909
SY035827
VS-03622
(1R,4R)-1,7,7-trimethylnorbornan-2-one
DB-051377
DB-056037
DB-070734
C1251
CS-0009813
NS00003762
4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone
EN300-19186
1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one
C00809
C18369
D00098
E75814
1,7,7-Trimethyl-bicyclo[2.2.1]heptan-2-one
A838646
Q181559
Q-200784
W-109539
W-110530
(+/-)-1,7,7-trimethyl-bicyclo[2,2,1]heptane-2-one
F0001-0763
Z104473074
Microorganism:

Yes

IUPAC name1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C2CCC1(C(=O)C2)C)C
InchiInChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
FormulaC10H16O
PubChem ID2537
Molweight152.23
LogP2.2
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenoids
CHEBI-ID15396
Supernatural-IDSN0074465

mVOC Specific Details

Boiling Point
DegreeReference
209 °C peer reviewed
Volatilization
The Henry's Law constant for camphor is estimated as 8.3X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.65 mm Hg(1), and water solubility, 1.570X10+3 mg/L(2). This Henry's Law constant indicates that camphor is expected to volatilize 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 17 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 9 days(SRC). Camphor's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Camphor is 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) Yalkowky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 721 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of camphor can be estimated to be 117(SRC). According to a classification scheme(2), this estimated Koc value suggests that camphor is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of May 21, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.65 mm Hg at 25 deg CJones AH; J Chem Eng Data 5: 196-200 (1960)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Albusn/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
EukaryotaTuber Magnatumn/aItalian geographical areas (Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaAntrodia CinnamomeananaLu et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Albusn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes


(2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one

Compound Details

Synonymous names
Isomenthone
(-)-isomenthone
18309-28-9
L-isomenthone
dl-Isomenthone
cis-Menthone
(+/-)-isomenthone
36977-92-1
cis-p-menthone
p-Menthan-3-one, cis-
Isomenthone, (+/-)-
p-Menthan-3-one, (Z)-
.alpha.-isomenthone
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-
491-07-6
(2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one
(2S-cis)-2-(Isopropyl)-5-methylcyclohexan-1-one
cis-p-Menthan-3-one
Isomenthone, (-)-
(1S,4S)-Isomenthone
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, cis-
11T7AFM2DS
9WZ3E2G6CL
(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one
FEMA No. 3460
P-MENTHAN-3-ONE, CIS
(2S,5S)-2-Isopropyl-5-methylcyclohexan-1-one
(2S,5S)-2-isopropyl-5-methylcyclohexanone
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (Z)-
d,l-Isomenthone
(+-)-isomenthone
(1R,4R)-p-menthan-3-one
isomenthon
(1)-Isomenthone
5-Methyl-2-(1-methylethyl)cyclohexanone
EINECS 242-194-1
alpha-ISOMENTHONE
starbld0039823
UNII-11T7AFM2DS
UNII-9WZ3E2G6CL
DL-ISOMENTHONE [FHFI]
(1S,4S)-p-menthan-3-one
(-)-Isomenthone (~80%)
SCHEMBL4395963
(+/-)-cis-p-menthan-3-one
CHEBI:36496
HY-N7259A
DTXSID501315467
EINECS 207-727-4
EINECS 253-295-5
(1S,4S)-(-)-p-menthan-3-one
MFCD00136032
(1R,4R)-(+)-p-Menthan-3-one
BRN 3195564
2-Isopropyl-5-methyl-cyclohexanone, cis
1074-95-9
1-Methyl-4-isopropyl-3-cyclohexanone, cis-
CS-0627180
NS00086041
cis-5-Methyl-2-(1-methylethyl)-cyclohexanone
C17125
EN300-157787
5-Methyl-2-(1-methylethyl)cyclohexanone, (Z)-
(2R,5R)-2-isopropyl-5-methylcyclohexanone, rel-
(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone
4-07-00-00087 (Beilstein Handbook Reference)
(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone
Q27116856
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S,5S)-
CYCLOHEXANONE, 5-METHYL-2-(1-METHYLETHYL)-, CIS
Microorganism:

No

IUPAC name(2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC1CCC(C(=O)C1)C(C)C
InchiInChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
FormulaC10H18O
PubChem ID6432469
Molweight154.25
LogP2.7
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID36496
Supernatural-IDSN0244076-03

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno


(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

Compound Details

Synonymous names
(-)-Carvone
6485-40-1
l-Carvone
(R)-(-)-Carvone
L(-)-Carvone
(R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
(R)-Carvone
Levo-carvone
R-(-)-Carvone
(4R)-Carvone
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (5R)-
(-)-(R)-Carvone
(-)-p-Mentha-6,8-dien-2-one
Carvone, (-)-
l-Carvone (natural)
CHEBI:15400
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
(-)-(4R)-carvone
l-p-Mentha-1(6),8-dien-2-one
UNII-5TO7X34D3D
l-1-Methyl-4-isopropenyl-6-cyclohexen-2-one
5TO7X34D3D
(R)-(-)-p-Mentha-6,8-dien-2-one
l-6,8(9)-p-Menthadien-2-one
(R)-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one
CARVONE, L-
EINECS 229-352-5
MFCD00001578
(4R)-(-)-Carvone
p-Mentha-6,8-dien-2-one, (-)-
Carvol
AI3-36200
(R)-5-Isopropenyl-2-methyl-2-cyclohexenone
DTXSID7041413
EC 229-352-5
(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one
(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one
(4R)-p-mentha-1(6),8-dien-2-one
FEMA NO. 2249, (-)-
p-Mentha-6,8-dien-2-one, (R)-(-)-
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)-
(R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (theta)-
r-carvone
(l)-carvone
07V
(+) Carvone
CARVONE L-FORM
CARVONE [FHFI]
bmse000500
Epitope ID:141509
CARVONE L-FORM [MI]
(5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-one
SCHEMBL230994
(-)-CARVONE [FCC]
(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CHEMBL2229268
DTXCID5021413
(R)-(-)-Carvone, 98%
L-Carvone, natural, 99%, FG
(-)-Carvone, analytical standard
(R)-p-mentha-6,8-dien-2-one
L-Carvone, >=97%, FCC, FG
Tox21_300931
AKOS006343214
CS-W018139
HY-W017423
LMPR0102090007
MCULE-7452592467
NCGC00248214-01
NCGC00254833-01
AC-13342
CAS-6485-40-1
(R)-CARVONE (CONSTITUENT OF MYRRH)
NS00095818
C01767
D70933
EN300-298834
(R)-(-)- P-MENTHA-6,8-DIEN-2-ONE
(R)-CARVONE (CONSTITUENT OF MYRRH) [DSC]
A834902
W-104816
(-)-Carvone, primary pharmaceutical reference standard
(R)-5-Isopropenyl-2-methyl-2-cyclohexenone, Carvol
Q27089417
2-Methyl-5-(1-methylethenyl)-(R)-2-Cyclohexen-1-one
Z1201618601
(R)-2-METHYL-5-(1- METHYLETHENYL)-2-CYCLOHEXEN-1-ONE
Microorganism:

Yes

IUPAC name(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESCC1=CCC(CC1=O)C(=C)C
InchiInChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
FormulaC10H14O
PubChem ID439570
Molweight150.22
LogP2.4
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID15400
Supernatural-IDSN0373343-01

mVOC Specific Details

Boiling Point
DegreeReference
230-231 deg CO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 329
Volatilization
The Henry's Law constant for carvone is estimated as 7.73X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that carvone 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 11 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 9 days(SRC). Carvone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Carvone has an estimated vapor pressure of 0.115 mm Hg(SRC), determined from a fragment constant method(3) and exists as a liquid under environmental conditions; therefore, carvone may volatilize from dry soil(SRC).
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 June 14, 2016: http://www2.epa.gov/tsca-screening-tools
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of carvone can be estimated to be 140(SRC). According to a classification scheme(2), this estimated Koc value suggests that carvone is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 14, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.115 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of June 14, 2016: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Lactobacillus PlantarumZhang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno
Lactobacillus PlantarumHabanero pepperGC–IMSno


(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

Compound Details

Synonymous names
alpha-Thujone
546-80-5
(-)-alpha-thujone
alpha-(-)-Thujone
THUJONE
Thujon
l-Thujone
(-)-3-Isothujone
(-)-3-thujanone
Absinthol
UNII-R0SQ9G0DU5
EINECS 208-912-2
NSC 93742
BRN 4660369
CCRIS 8582
CHEBI:9577
(1S,4R,5R)-thujan-3-one
3-Thujanone, (-)-
(+-)-Isothujone
(1S,4R,5R)-(-)-3-thujanone
59573-80-7
R0SQ9G0DU5
3-Thujanone, (1S,4R,5R)-(-)-
DTXSID3026148
(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
(-)-Thujone
MFCD00001313
(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
dl-Thujone
Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
racemic 3-Isothujone
.alpha.-Thujone
(-)-|A-Thujone
86HK1QRJ4K
3-Thujanone, (+-)-
CHEBI:50040
(1S,4R,5R)-1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one
(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one
NSC-93742
L-alpha-Thujone
(1S-(1alpha,4alpha,5alpha))-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-one
?-Thujone
[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one
??-Thujone
(-)-trans-Thujone
(-)-a-Thujone
ALFA-THUJONE
(-)- alpha -Thujone
(-)-alpha,beta-Thujone
a-(-)-THUJONE
THUJONE, .ALPHA.-
MLS001065588
SCHEMBL122447
.ALPHA.-THUJONE [MI]
DTXCID206148
GTPL5344
CHEMBL1444078
USMNOWBWPHYOEA-MRTMQBJTSA-N
HMS3039B05
(1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one
Tox21_200868
(-)-Thujone ((-)-alpha-Thujone)
(1S,4R,5R)- 3-THUJANONE
AKOS040759330
LMPR0102120019
Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-
NCGC00091438-01
NCGC00091438-02
NCGC00164360-01
NCGC00258422-01
CAS-546-80-5
MS-22862
SMR000568469
(-)-alpha-Thujone, >=96.0% (GC)
1ST163943
HY-121618
CS-0082886
NS00003614
C09906
Q421838
(-)-alpha-Thujone, (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,5R)-
Microorganism:

No

IUPAC name(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
SMILESCC1C2CC2(CC1=O)C(C)C
InchiInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
FormulaC10H16O
PubChem ID261491
Molweight152.23
LogP2.3
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID9577
Supernatural-IDSN0378958-02

mVOC Specific Details

Boiling Point
DegreeReference
203 deg CLewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1241
Volatilization
The Henry's Law constant for alpha,beta-thujone is estimated as 1.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that alpha,beta-thujone 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 3 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 26 days(SRC). alpha,beta-Thujone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha,beta-Thujone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.45 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) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Solubility
In water, 407 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 12, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Practically insoluble in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739
Literature: #Soluble in alcohol and many organic solvents
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha,beta-thujone can be estimated to be 390(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha,beta-thujone is expected to have very moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.449 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 12, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno


6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

Mass-Spectra

Compound Details

Synonymous names
Pinocarvone
3-Nopinenone
30460-92-5
2(10)-Pinen-3-one
alpha-Pinocarvone
16812-40-1
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-
6,6-dimethyl-2-methylidene-norpinan-3-one
(+/-)-2(10)-Pinen-3-one
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
(1)-2(10)-Pinen-3-one
(+/-)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
Bicyclo(3.1.1)heptan-3-one, 6,6-dimethyl-2-methylene-
EINECS 250-211-9
.alpha.-Pinocarvone
pina-2(10)-ene-3-one
SCHEMBL217966
CHEBI:28996
DTXSID90865544
LMPR0102090023
2(10)-Pinen-3-one, (.+/-.)-
NS00051554
C09884
Q27104017
Microorganism:

Yes

IUPAC name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
SMILESCC1(C2CC1C(=C)C(=O)C2)C
InchiInChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3
FormulaC10H14O
PubChem ID121719
Molweight150.22
LogP2.2
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID28996
Supernatural-IDSN0364041

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaGanoderma LucidumnaGC/MSno


(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

Compound Details

Synonymous names
Isopinocamphone
14575-93-0
(-)-Isopinocamphone
cis-3-pinanone
(1S,2S,5R)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE
Q366628FXX
Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-
[1S-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
(1S-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Isocamphopinone
Isopinocamphon
S-pinocamphone
UNII-Q366628FXX
EINECS 238-619-5
EINECS 239-394-6
EINECS 250-212-4
CIS-PINOCAMPHONE
ISOPINOCAMPHONE [FHFI]
(+/-)-ISOPINOCAMPHONE
FEMA NO. 4198
SCHEMBL15210011
DTXSID30881208
CHEBI:171987
MQPHVIPKLRXGDJ-RNJXMRFFSA-N
CIS-(+/-)-3-PINANONE
NS00043385
EN300-20155131
Q27286945
(1)-(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1alpha,2beta,5alpha)-
BICYCLO(3.1.1)HEPTAN-3-ONE, 2,6,6-TRIMETHYL-, (1.ALPHA.,2.BETA.,5.ALPHA.)-
Microorganism:

No

IUPAC name(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1C2CC(C2(C)C)CC1=O
InchiInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1
FormulaC10H16O
PubChem ID84532
Molweight152.23
LogP2.3
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID171987
Supernatural-IDSN0232749-06

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno