Results for:
chemical Classification: benzenoids

4-methyl-4-(4-trimethylsilyloxyphenyl)pentan-2-one

Compound Details

Synonymous names
4-(4-Hydroxyphenyl)-4-methyl-2-pentanone, TMS derivative
Trimethyl[4-(2-methyl-4-oxo-2-pentyl)phenoxy]silane
OZWRGFMVGUCVJF-UHFFFAOYSA-N
4-Methyl-4-(4-[(trimethylsilyl)oxy]phenyl)-2-pentanone #
Microorganism:

Yes

IUPAC name4-methyl-4-(4-trimethylsilyloxyphenyl)pentan-2-one
SMILESCC(=O)CC(C)(C)C1=CC=C(C=C1)O[Si](C)(C)C
InchiInChI=1S/C15H24O2Si/c1-12(16)11-15(2,3)13-7-9-14(10-8-13)17-18(4,5)6/h7-10H,11H2,1-6H3
FormulaC15H24O2Si
PubChem ID610039
Molweight264.43
LogP0
Atoms18
Bonds5
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids organosilicon compounds aromatic compounds aromatic ketones ketones

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


1-(4-trimethylsilyloxyphenyl)propan-1-one

Compound Details

Synonymous names
Paroxypropione, TMS derivative
Propiophenone, 4'-(trimethylsiloxy)-
33342-89-1
1-(4-trimethylsilyloxyphenyl)propan-1-one
1-Propanone, 1-[4-[(trimethylsilyl)oxy]phenyl]-
DTXSID40345664
LKRFHGYECXRRCO-UHFFFAOYSA-N
Trimethylsilyl ether of p-hydroxypropiophenone
1-(4-[(Trimethylsilyl)oxy]phenyl)-1-propanone #
Microorganism:

Yes

IUPAC name1-(4-trimethylsilyloxyphenyl)propan-1-one
SMILESCCC(=O)C1=CC=C(C=C1)O[Si](C)(C)C
InchiInChI=1S/C12H18O2Si/c1-5-12(13)10-6-8-11(9-7-10)14-15(2,3)4/h6-9H,5H2,1-4H3
FormulaC12H18O2Si
PubChem ID606216
Molweight222.35
LogP0
Atoms15
Bonds4
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids organosilicon compounds aromatic compounds aromatic ketones ketones

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Phenacyl Formate

Compound Details

Synonymous names
phenacyl formate
55153-12-3
2-Oxo-2-phenylethyl formate
Ethanone, 2-(formyloxy)-1-phenyl-
formyloxyacetophenone
SCHEMBL1283
2-Oxo-2-phenylethyl formate #
DTXSID10341052
RJJPGLSTUHHJOX-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC namephenacyl formate
SMILESC1=CC=C(C=C1)C(=O)COC=O
InchiInChI=1S/C9H8O3/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5,7H,6H2
FormulaC9H8O3
PubChem ID569595
Molweight164.16
LogP1.5
Atoms12
Bonds4
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids esters aromatic compounds aromatic ketones ketones

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Wiedmanniiantifungal activity against Fusarium solaniEnvironmental Biotechnology Laboratory of CIATEJ, Guadalajara (state of Jalisco), Mexico; isolated in from agricultural soilGutiérrez-Santa Ana et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus WiedmanniiLB mediaSPME/GC-MSno


1-phenylnonan-1-one

Mass-Spectra

Compound Details

Synonymous names
1-Phenylnonan-1-one
n-Nonanophenone
6008-36-2
Nonanophenone
1-Phenyl-1-nonanone
n-Octyl phenyl ketone
1-Nonanone, 1-phenyl-
octyl phenyl ketone
DJ4KL5XS87
Octylphenylketon
octylphenyl ketone
EINECS 227-861-7
MFCD00048965
NONANOYLBENZENE
PELARGONOPHENONE
PELARGONYLBENZENE
1-phenyl-nonan-1-one
UNII-DJ4KL5XS87
SCHEMBL962848
DTXSID70208819
CHEBI:145973
AKOS009156600
MCULE-4191570385
AS-57233
CS-0206447
N0568
NS00034298
D91731
A869051
Microorganism:

Yes

IUPAC name1-phenylnonan-1-one
SMILESCCCCCCCCC(=O)C1=CC=CC=C1
InchiInChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
FormulaC15H22O
PubChem ID80108
Molweight218.33
LogP5.1
Atoms16
Bonds8
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds aromatic ketones ketones
CHEBI-ID145973

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStigmatella Aurantiacan/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStigmatella Aurantiacan/an/ano


1-phenylpentan-1-one

Compound Details

Synonymous names
Valerophenone
1-phenylpentan-1-one
1009-14-9
Butyl phenyl ketone
1-Pentanone, 1-phenyl-
Pentanophenone
1-Phenyl-1-pentanone
2-propylacetophenone
1-phenyl-pentan-1-one
MFCD00009480
CHEBI:36812
F27Q043NT1
NSC-58959
n-Butyl phenyl ketone
UNII-F27Q043NT1
1-Benzoylbutane
NSC58959
EINECS 213-767-3
Valerophenone, 8CI
NSC 58959
Valerophenone, 99%
AI3-09309
SCHEMBL50014
CHEMBL372105
ACETOPHENONE, 3-PROPYL-
DTXSID0061406
XKGLSKVNOSHTAD-UHFFFAOYSA-
AC8072
BBL011454
STL146566
AKOS000120679
CS-W010853
MCULE-2120491215
AS-12867
SY013718
1-phenylpentan-1-one, Butyl phenyl ketone
DB-261413
DB-284654
AM20020075
NS00015053
V0009
EN300-21000
A897297
Q3304162
W-108931
F0001-0049
InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Microorganism:

Yes

IUPAC name1-phenylpentan-1-one
SMILESCCCCC(=O)C1=CC=CC=C1
InchiInChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
FormulaC11H14O
PubChem ID66093
Molweight162.23
LogP3
Atoms12
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds aromatic ketones ketones
CHEBI-ID36812
Supernatural-IDSN0432483

mVOC Specific Details

Boiling Point
DegreeReference
245 median
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001665
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007149
Massbank Spectrum MSBNK-NaToxAq-NA000851
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Massbank Spectrum MSBNK-NaToxAq-NA000853
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Massbank Spectrum MSBNK-NaToxAq-NA001237
Massbank Spectrum MSBNK-NaToxAq-NA001238
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Massbank Spectrum MSBNK-NaToxAq-NA001360
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Massbank Spectrum MSBNK-NaToxAq-NA001362
Massbank Spectrum MSBNK-NaToxAq-NA001363
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Massbank Spectrum MSBNK-NaToxAq-NA001486
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Massbank Spectrum MSBNK-NaToxAq-NA001488
Massbank Spectrum MSBNK-NaToxAq-NA001619
Massbank Spectrum MSBNK-NaToxAq-NA001620
Massbank Spectrum MSBNK-NaToxAq-NA001621
Massbank Spectrum MSBNK-NaToxAq-NA001622
Massbank Spectrum MSBNK-NaToxAq-NA001634
Massbank Spectrum MSBNK-NaToxAq-NA001739
Massbank Spectrum MSBNK-NaToxAq-NA001740
Massbank Spectrum MSBNK-NaToxAq-NA001741
Massbank Spectrum MSBNK-NaToxAq-NA001742
Massbank Spectrum MSBNK-NaToxAq-NA001743
Massbank Spectrum MSBNK-NaToxAq-NA001866
Massbank Spectrum MSBNK-NaToxAq-NA001867
Massbank Spectrum MSBNK-NaToxAq-NA001868
Massbank Spectrum MSBNK-NaToxAq-NA001869
Massbank Spectrum MSBNK-NaToxAq-NA001870
Massbank Spectrum MSBNK-NaToxAq-NA001984
Massbank Spectrum MSBNK-NaToxAq-NA001985
Massbank Spectrum MSBNK-NaToxAq-NA001986
Massbank Spectrum MSBNK-NaToxAq-NA001987
Massbank Spectrum MSBNK-NaToxAq-NA001988
Massbank Spectrum MSBNK-NaToxAq-NA002100
Massbank Spectrum MSBNK-NaToxAq-NA002101
Massbank Spectrum MSBNK-NaToxAq-NA002102
Massbank Spectrum MSBNK-NaToxAq-NA002103
Massbank Spectrum MSBNK-NaToxAq-NA002104

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes


1-phenylbutan-1-one

Mass-Spectra

Compound Details

Synonymous names
BUTYROPHENONE
1-phenylbutan-1-one
495-40-9
n-Butyrophenone
1-Butanone, 1-phenyl-
Phenyl propyl ketone
1-Phenyl-1-butanone
Propyl phenyl ketone
1-Phenyl-butan-1-one
NSC 8463
NSC-8463
DTXSID3047059
NSC8463
186I11WB5B
MFCD00009397
Butyrophenone, >=99%
Butyrophenone; 1-Phenylbutan-1-one; n-Butyrophenone
UNII-186I11WB5B
propylphenylketone
EINECS 207-799-7
3-methylpropiophenone
Phenyl n-propyl ketone
AI3-02062
SCHEMBL82532
CHEMBL193524
DTXCID1027059
Butyrophenone, analytical standard
NSC8463NSC 8463
Tox21_302345
BBL027757
STL373490
AKOS000120282
CS-W010981
MCULE-1952839528
PS-5615
NCGC00256194-01
CAS-495-40-9
SY011586
AM20040561
B0769
NS00012073
EN300-20322
F81498
A827738
Q421344
J-505070
W-106021
F0001-1286
Z104477742
InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H
Microorganism:

Yes

IUPAC name1-phenylbutan-1-one
SMILESCCCC(=O)C1=CC=CC=C1
InchiInChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
FormulaC10H12O
PubChem ID10315
Molweight148.2
LogP2.5
Atoms11
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds aromatic ketones ketones
Supernatural-IDSN0084492

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
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
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
EukaryotaTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
EukaryotaTuber Melanosporumyes
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

Compound Details

Synonymous names
N'-(4-Nitrobenzylidene)benzohydrazide
N'-[(E)-(4-Nitrophenyl)methylidene]benzohydrazide
PhCON2 4NO2PhCH
Benzoic acid, (4-nitrobenzylidene)hydrazide
N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
MVQGNPRBTFWEMO-XNTDXEJSSA-N
BDBM192660
STK364451
AKOS000612303
MCULE-5950867660
Benzoic acid, (4-nitrophenyl)-methylenehydrozide
N-[(E)-(4-nitrophenyl)methyleneamino]benzamide
A819418
N’-(4-nitrophenylmethylene)benzohydrazide (1k)
N'-[(E)-(4-Nitrophenyl)methylidene]benzohydrazide #
Microorganism:

Yes

IUPAC nameN-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESC1=CC=C(C=C1)C(=O)NN=CC2=CC=C(C=C2)[N+](=O)[O-]
InchiInChI=1S/C14H11N3O3/c18-14(12-4-2-1-3-5-12)16-15-10-11-6-8-13(9-7-11)17(19)20/h1-10H,(H,16,18)/b15-10+
FormulaC14H11N3O3
PubChem ID6861632
Molweight269.25
LogP2.4
Atoms20
Bonds3
H-bond Acceptor4
H-bond Donor1
Chemical Classificationbenzenoids nitrogen compounds aromatic compounds amides hydrazines

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


(2R,5S)-1-benzyl-2,5-dimethylpiperazine

Compound Details

Synonymous names
(2R,5S)-1-benzyl-2,5-dimethylpiperazine
216532-43-3
(2R,5S)-1-benzyl-2,5-dimethyl-piperazine
3138-88-3
Piperazine,2,5-dimethyl-1-(phenylmethyl)-, (2R,5S)-
Ethylcaprylate
618104-69-1
SCHEMBL103705
WJTCHBVEUFDSIK-NWDGAFQWSA-N
DTXSID501224709
MFCD06797586
AKOS015918884
2(R),5(S)-Dimethyl-1-N-benzyl-piperazine
A4654
CS-0340269
F79544
P15616
A818143
A820826
(2R,5S)-2,5-dimethyl-1-(phenylmethyl)piperazine
rel-(2R,5S)-2,5-Dimethyl-1-(phenylmethyl)piperazine
Microorganism:

Yes

IUPAC name(2R,5S)-1-benzyl-2,5-dimethylpiperazine
SMILESCC1CNC(CN1CC2=CC=CC=C2)C
InchiInChI=1S/C13H20N2/c1-11-9-15(12(2)8-14-11)10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/t11-,12+/m0/s1
FormulaC13H20N2
PubChem ID10632028
Molweight204.31
LogP2
Atoms15
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds piperazines heterocyclic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Eubayanusbeer wortHS‐GC‐FIDno


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
Massbank Spectrum MSBNK-BAFG-CSL2311094026
Massbank Spectrum MSBNK-BAFG-CSL2311094027
Massbank Spectrum MSBNK-BAFG-CSL2311094028
Massbank Spectrum MSBNK-BAFG-CSL2311094029
Massbank Spectrum MSBNK-BAFG-CSL2311094030
Massbank Spectrum MSBNK-BAFG-CSL2311094031
Massbank Spectrum MSBNK-BAFG-CSL2311094032
Massbank Spectrum MSBNK-BAFG-CSL2311094033
Massbank Spectrum MSBNK-BAFG-CSL2311094034
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Massbank Spectrum MSBNK-BAFG-CSL23111010953
Massbank Spectrum MSBNK-BAFG-CSL23111010954
Massbank Spectrum MSBNK-BAFG-CSL23111010955
Massbank Spectrum MSBNK-BAFG-CSL23111010956
Massbank Spectrum MSBNK-BAFG-CSL23111010957
Massbank Spectrum MSBNK-BS-BS003354
Massbank Spectrum MSBNK-BS-BS003355
Massbank Spectrum MSBNK-BS-BS003356
Massbank Spectrum MSBNK-BS-BS003357
Massbank Spectrum MSBNK-BS-BS003358
Massbank Spectrum MSBNK-BS-BS003359
Massbank Spectrum MSBNK-IPB_Halle-PB000902
Massbank Spectrum MSBNK-LCSB-LU030101
Massbank Spectrum MSBNK-LCSB-LU030102
Massbank Spectrum MSBNK-LCSB-LU030103
Massbank Spectrum MSBNK-LCSB-LU030104
Massbank Spectrum MSBNK-LCSB-LU030105
Massbank Spectrum MSBNK-LCSB-LU030106
Massbank Spectrum MSBNK-LCSB-LU030151
Massbank Spectrum MSBNK-LCSB-LU030152
Massbank Spectrum MSBNK-LCSB-LU030153
Massbank Spectrum MSBNK-LCSB-LU030154
Massbank Spectrum MSBNK-LCSB-LU030155
Massbank Spectrum MSBNK-LCSB-LU030156
Massbank Spectrum MSBNK-NaToxAq-NA002414
Massbank Spectrum MSBNK-NaToxAq-NA002415
Massbank Spectrum MSBNK-NaToxAq-NA002416
Massbank Spectrum MSBNK-NaToxAq-NA002417
Massbank Spectrum MSBNK-NaToxAq-NA002418
Massbank Spectrum MSBNK-NaToxAq-NA002809
Massbank Spectrum MSBNK-NaToxAq-NA002810
Massbank Spectrum MSBNK-NaToxAq-NA002811
Massbank Spectrum MSBNK-NaToxAq-NA002812
Massbank Spectrum MSBNK-NaToxAq-NA002813
Massbank Spectrum MSBNK-NaToxAq-NA003189
Massbank Spectrum MSBNK-NaToxAq-NA003190
Massbank Spectrum MSBNK-NaToxAq-NA003191
Massbank Spectrum MSBNK-NaToxAq-NA003192
Massbank Spectrum MSBNK-NaToxAq-NA003193
Massbank Spectrum MSBNK-NaToxAq-NA003554
Massbank Spectrum MSBNK-NaToxAq-NA003555
Massbank Spectrum MSBNK-NaToxAq-NA003556
Massbank Spectrum MSBNK-NaToxAq-NA003557
Massbank Spectrum MSBNK-NaToxAq-NA003558
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068001
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068002
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068003
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068004
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068007
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068008
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068009
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS068010
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
Massbank Spectrum MSBNK-RIKEN-PR302848
Massbank Spectrum MSBNK-RIKEN-PR302853
Massbank Spectrum MSBNK-RIKEN-PR302858
Massbank Spectrum MSBNK-RIKEN-PR306495
Massbank Spectrum MSBNK-RIKEN-PR306499
Massbank Spectrum MSBNK-RIKEN-PR306504
Massbank Spectrum MSBNK-RIKEN-PR306509
Massbank Spectrum MSBNK-RIKEN-PR306514
Massbank Spectrum MSBNK-RIKEN-PR306518
Massbank Spectrum MSBNK-RIKEN-PR306523
Massbank Spectrum MSBNK-RIKEN-PR306528
Massbank Spectrum MSBNK-RIKEN-PR306533
Massbank Spectrum MSBNK-RIKEN-PR306538
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
Massbank Spectrum MSBNK-Fiocruz-FIO00188
Massbank Spectrum MSBNK-Fiocruz-FIO00189
Massbank Spectrum MSBNK-Fiocruz-FIO00190
Massbank Spectrum MSBNK-Fiocruz-FIO00191
Massbank Spectrum MSBNK-Fiocruz-FIO00192
Massbank Spectrum MSBNK-Fiocruz-FIO00193
Massbank Spectrum MSBNK-Fiocruz-FIO00194
Massbank Spectrum MSBNK-Osaka_Univ-OUF00360
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040601
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040602
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040603
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040604
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040607
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040608
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040609
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040610
Massbank Spectrum MSBNK-RIKEN-PR020006
Massbank Spectrum MSBNK-RIKEN-PR040037
Massbank Spectrum MSBNK-RIKEN-PR040038
Massbank Spectrum MSBNK-RIKEN-PR040039
Massbank Spectrum MSBNK-RIKEN-PR040040
Massbank Spectrum MSBNK-RIKEN-PR302006
Massbank Spectrum MSBNK-RIKEN-PR302012
Massbank Spectrum MSBNK-RIKEN-PR302018
Massbank Spectrum MSBNK-RIKEN-PR302024
Massbank Spectrum MSBNK-RIKEN-PR302030
Massbank Spectrum MSBNK-RIKEN-PR302036
Massbank Spectrum MSBNK-RIKEN-PR302042
Massbank Spectrum MSBNK-RIKEN-PR302047
Massbank Spectrum MSBNK-RIKEN-PR302053
Massbank Spectrum MSBNK-RIKEN-PR302059
Massbank Spectrum MSBNK-RIKEN-PR302065
Massbank Spectrum MSBNK-RIKEN-PR302070
Massbank Spectrum MSBNK-RIKEN-PR305571
Massbank Spectrum MSBNK-RIKEN-PR305584
Massbank Spectrum MSBNK-RIKEN-PR305596
Massbank Spectrum MSBNK-RIKEN-PR305602
Massbank Spectrum MSBNK-RIKEN-PR305607
Massbank Spectrum MSBNK-RIKEN-PR305619
Massbank Spectrum MSBNK-RIKEN-PR305626
Massbank Spectrum MSBNK-Univ_Toyama-TY000149
Massbank Spectrum MSBNK-Univ_Toyama-TY000150
Massbank Spectrum MSBNK-Washington_State_Univ-BML81720
Massbank Spectrum MSBNK-Washington_State_Univ-BML81721

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


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
Massbank Spectrum MSBNK-BGC_Munich-RP004701
Massbank Spectrum MSBNK-BGC_Munich-RP004702
Massbank Spectrum MSBNK-BGC_Munich-RP004703
Massbank Spectrum MSBNK-BS-BS003360
Massbank Spectrum MSBNK-BS-BS003361
Massbank Spectrum MSBNK-BS-BS003362
Massbank Spectrum MSBNK-BS-BS003363
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000687
Massbank Spectrum MSBNK-IPB_Halle-PB000164
Massbank Spectrum MSBNK-IPB_Halle-PB000165
Massbank Spectrum MSBNK-IPB_Halle-PB000166
Massbank Spectrum MSBNK-IPB_Halle-PB000167
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Massbank Spectrum MSBNK-RIKEN-PR100228
Massbank Spectrum MSBNK-RIKEN-PR100641
Massbank Spectrum MSBNK-RIKEN-PR302155
Massbank Spectrum MSBNK-RIKEN-PR302160
Massbank Spectrum MSBNK-RIKEN-PR302165
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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
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Massbank Spectrum MSBNK-Washington_State_Univ-BML00747
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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


2-ethenyl-6-methoxyphenol

Compound Details

Synonymous names
2-ethenyl-6-methoxyphenol
Phenol, 2-ethenyl-6-methoxy-
120550-69-8
vinylguaiacol
Phenol, 2-ethenyl-6-methoxy- (9CI)
2-methoxy-6-vinyl-phenol
SCHEMBL60623
DTXSID70152904
ZMAYRLMREZOVLE-UHFFFAOYSA-N
DB-288448
EN300-1828066
Microorganism:

Yes

IUPAC name2-ethenyl-6-methoxyphenol
SMILESCOC1=CC=CC(=C1O)C=C
InchiInChI=1S/C9H10O2/c1-3-7-5-4-6-8(11-2)9(7)10/h3-6,10H,1H2,2H3
FormulaC9H10O2
PubChem ID183539
Molweight150.17
LogP2.3
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols ethers
Supernatural-IDSN0474067

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomycetes Sp.n/an/ano


Methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate

Compound Details

Synonymous names
19310-29-3
cis(Z)-p-Methoxymethylcinnamate
methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate
Methyl p-methoxycinnamate, cis
3-(4-methoxy-phenyl)-acrylic acid methyl ester
Methyl (2Z)-3-(4-methoxyphenyl)-2-propenoate
cis-Methyl p-methoxycinnamate
methyl (z)-p-methoxycinnamate
(Z)-Methyl-p-methoxycinnamate
methyl (z)-4-methoxycinnamate
VEZIKIAGFYZTCI-YVMONPNESA-N
2-Propenoic acid, 3-(4-methoxyphenyl)-, methyl ester, cis
2-Propenoic acid, 3-(4-methoxyphenyl)-, methyl ester, (Z)-
Microorganism:

No

IUPAC namemethyl (Z)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC1=CC=C(C=C1)C=CC(=O)OC
InchiInChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5-
FormulaC11H12O3
PubChem ID1712659
Molweight192.21
LogP2.6
Atoms14
Bonds4
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds esters ethers
Supernatural-IDSN0388505-02

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaLentinellus CochleatusNARapior et al. 2002
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaLentinellus Cochleatushydro-destillation, solvent extraction, GC-MSno


Butyl 2-methoxybenzoate

Compound Details

Synonymous names
2364-62-7
butyl 2-methoxybenzoate
2-Methoxybenzoic acid butyl ester
NSC8482
butyl methoxybenzoate
SCHEMBL1072287
DTXSID90278610
PEPUAWXAGBAMGU-UHFFFAOYSA-N
NSC 8482
NSC-8482
Benzoic acid, 2-methoxy-, butyl ester
DB-164474
Microorganism:

Yes

IUPAC namebutyl 2-methoxybenzoate
SMILESCCCCOC(=O)C1=CC=CC=C1OC
InchiInChI=1S/C12H16O3/c1-3-4-9-15-12(13)10-7-5-6-8-11(10)14-2/h5-8H,3-4,9H2,1-2H3
FormulaC12H16O3
PubChem ID222469
Molweight208.25
LogP3.3
Atoms15
Bonds6
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds esters ethers

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-methylpropyl 4-methoxybenzoate

Compound Details

Synonymous names
Isobutyl p-anisate
2-methylpropyl 4-methoxybenzoate
27739-28-2
CL196T405F
NSC-67898
Benzoic acid, 4-methoxy-, 2-methylpropyl ester
Isobutyl 4-methoxybenzoate
iso-Butyl anisate
EINECS 248-632-8
p-Methoxybenzoic acid isobutyl ester
4-Methoxybenzoic acid, 2-methylpropyl ester
ANISIC ACID, ISOBUTYL
Isobutyl 4-methoxybenzoate #
UNII-CL196T405F
SCHEMBL1985352
ISOBUTYL P-METHOXYBENZOATE
DTXSID40950434
NSC67898
NSC 67898
P-ANISIC ACID, ISOBUTYL ESTER
NS00050905
PARA-METHOXYBENZOIC ACID ISOBUTYL ESTER
Q63408717
Microorganism:

Yes

IUPAC name2-methylpropyl 4-methoxybenzoate
SMILESCC(C)COC(=O)C1=CC=C(C=C1)OC
InchiInChI=1S/C12H16O3/c1-9(2)8-15-12(13)10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3
FormulaC12H16O3
PubChem ID96331
Molweight208.25
LogP3.5
Atoms15
Bonds5
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds esters ethers

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Methyl 3-(4-methoxyphenyl)prop-2-enoate

Compound Details

Synonymous names
Methyl p-methoxycinnamate
methyl 3-(4-methoxyphenyl)prop-2-enoate
4-Methoxycinnamate methyl ester
p-Methoxymethylcinnamate
(E)-Methyl 4-methoxycinnamate
METHYL-4-METHOXYCINNAMATE
4-methoxycinnamic acid methyl ester
EINECS 212-614-8
NSC 26461
methyl-p-methoxycinnamate
DTXSID401312296
MCULE-3790454540
DB-075905
Microorganism:

No

IUPAC namemethyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC1=CC=C(C=C1)C=CC(=O)OC
InchiInChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3
FormulaC11H12O3
PubChem ID92841
Molweight192.21
LogP2.6
Atoms14
Bonds4
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds esters ethers
Supernatural-IDSN0388505

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaLentinus LepideusNABirkinshaw and Findlay 1940
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaLentinus Lepideusno


Methyl 2-(4-methoxyphenyl)acetate

Mass-Spectra

Compound Details

Synonymous names
Methyl 4-methoxyphenylacetate
23786-14-3
methyl 2-(4-methoxyphenyl)acetate
Methyl (4-methoxyphenyl)acetate
4-Methoxyphenylacetic Acid Methyl Ester
Benzeneacetic acid, 4-methoxy-, methyl ester
(4-METHOXY-PHENYL)-ACETIC ACID METHYL ESTER
Methyl 2-(p-methoxyphenyl)acetate
Methyl 4-anisoleacetate
CCD9T5HQ7M
Methyl (p-methoxyphenyl)acetate
Acetic acid, (p-methoxyphenyl)-, methyl ester
MFCD00008454
(4-Methoxyphenyl)acetic acid methyl ester
Methyl 4-methoxybenzeneacetate
Methyl Para Methoxyl Phenylacetate
EINECS 245-886-1
UNII-CCD9T5HQ7M
methyl p-methoxyphenylacetate
methyl p-methoxy-phenylacetate
SCHEMBL313139
CHEMBL445203
DTXSID80178473
Methyl 4-methoxyphenylacetate, 97%
STL507838
AKOS000295888
p-Methoxyphenylacetic acid methyl ester
4-Methoxybenzeneacetic acid methyl ester
4-methoxy-phenylacetic acid methyl ester
AS-38064
SY048791
Benzeneacetic acid,4-methoxy-,methyl ester
Phenylacetic acid, 4-methoxy, methyl ester
CS-0130330
M1330
NS00027483
EN300-1717720
A816904
J-015210
Q63396574
methyl 2-(4-methoxyphenyl)acetate;(4-METHOXY-PHENYL)-ACETIC ACID METHYL ESTER
Microorganism:

No

IUPAC namemethyl 2-(4-methoxyphenyl)acetate
SMILESCOC1=CC=C(C=C1)CC(=O)OC
InchiInChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
FormulaC10H12O3
PubChem ID90266
Molweight180.2
LogP1.7
Atoms13
Bonds4
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds esters ethers
Supernatural-IDSN0477927

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaGloeophyllum OdoratumnaSachsenwald near HamburgRösecke et al. 2000
EukaryotaGloeophyllum OdoratumNAKahlos et al. 1994
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaGloeophyllum OdoratumnaGC/MSno
EukaryotaGloeophyllum Odoratumno


Ethyl 4-ethoxybenzoate

Compound Details

Synonymous names
Ethyl 4-ethoxybenzoate
23676-09-7
Benzoic acid, 4-ethoxy-, ethyl ester
4-Ethoxybenzoic Acid Ethyl Ester
4-Ethoxy ethylbenzoate
Ethyl p-ethoxybenzoate
Benzoic acid, p-ethoxy-, ethyl ester
NSC-405367
ethyl-4-ethoxybenzoate
4-Ethoxybenzoic acid-ethyl ester
EINECS 245-818-0
MFCD00009116
Ethyl4-ethoxybenzoate
NSC 405367
p-ethoxyethyl benzoate
4-ethoxyethyl benzoate
AI3-20315
Ethyl para-ethoxybenzoate
TD66HNX95X
SCHEMBL76052
DTXSID6073443
4-ethoxy-benzoic acid ethyl ester
CHEBI:170059
Ethyl 4-ethoxybenzoate, AldrichCPR
NSC405367
AKOS008948320
CS-W015740
DS-4087
s11883
AC-19626
DB-046217
E0524
NS00010759
EN300-7404290
W-107387
Z53835769
InChI=1/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H
Microorganism:

Yes

IUPAC nameethyl 4-ethoxybenzoate
SMILESCCOC1=CC=C(C=C1)C(=O)OCC
InchiInChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
FormulaC11H14O3
PubChem ID90232
Molweight194.23
LogP3.2
Atoms14
Bonds5
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds esters ethers
CHEBI-ID170059
Supernatural-IDSN0133083

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADevaraj 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaPseudomonas Sp.DYGS mediaHS-SPME/GC-MSno