Results for:
chemical Classification: flavonoids

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Compound Details

Synonymous names
(-)-Epicatechin gallate
1257-08-5
Epicatechin gallate
(-)-epicatechingallate
(-)-Epicatechin-3-O-gallate
L-Epicatechin gallate
epicatechin monogallate
(-)-Epicatechin-3-gallate
Teatannin
(-)-Epicatechin 3-O-gallate
ECG
Epicatechol, gallate
3-O-Galloylepicatechin
epicatechin-3-O-gallate
(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate
3-Gallate(-)-Epicatechol
CHEMBL36327
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CHEBI:70255
92587OVD8Z
MFCD00075936
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate
Epicatechin-3-galloyl ester
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Epicatechin 3-gallate
epi-Catechin 3-O-gallate
epicatechin gallate, (2R-cis)-isomer
NSC 636594
UNII-92587OVD8Z
NSC636594
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Epicatechol, 3-gallate, (-)-
NSC-636594
(-)epicatechingallate
Spectrum_000314
L-ECG
SpecPlus_000275
(-) epicatechin gallate
epicatechin-gallate-(-)
Spectrum2_000165
Spectrum3_000246
Spectrum4_001540
Spectrum5_000080
epicatechin gallate (ECG)
(-)-Epicatechin 3-gallate
(?)-Epicatechin 3-gallate
SCHEMBL39047
BSPBio_001632
EPICATECHOL 3-GALLATE
KBioGR_001980
KBioSS_000794
SPECTRUM210238
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-
DivK1c_006371
EPICATECHINGALLATE, L-
SPBio_000029
(-)EPICATECHIN GALLATE
MEGxp0_000810
EPICATECHIN 3-O-GALLATE
GTPL12462
KBio1_001315
KBio2_000794
KBio2_003362
KBio2_005930
KBio3_001132
DTXSID70925231
3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
HY-N0002
BDBM50153015
CCG-38376
LMPK12020090
s3925
AKOS015965216
AC-6037
AM84365
CS-3761
MCULE-8110076741
SDCCGMLS-0066549.P001
(-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
(-)-EPI CATECHIN-3-O-GALLATE
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
NCGC00179135-01
NCGC00179135-02
1ST40120
AS-15722
E0890
NS00094557
SR-05000002675
Q-200002
Q5382492
SR-05000002675-1
BRD-K50660797-001-01-0
BRD-K50660797-001-03-6
(-)-Epicatechin gallate, >=98% (HPLC), from green tea
Epicatechin gallate, primary pharmaceutical reference standard
rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-
Microorganism:

Yes

IUPAC name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InchiInChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
FormulaC22H18O10
PubChem ID107905
Molweight442.4
LogP1.5
Atoms32
Bonds4
H-bond Acceptor10
H-bond Donor7
Chemical Classificationaromatic compounds flavonoids ethers benzenoids esters heterocyclic compounds phenols
CHEBI-ID70255
Supernatural-IDSN0214048-04

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno


[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Compound Details

Synonymous names
(-)-Epigallocatechin gallate
EGCG
989-51-5
Epigallocatechin gallate
Epigallocatechin 3-gallate
Tea catechin
Epigallocatechin-3-gallate
Teavigo
Epigallocatechin-3-monogallate
(-)-Epigallocatechin-3-o-gallate
(-)-epigallocatechin 3-gallate
PF-EGCg 90
(-)-Epigallocatechol gallate
NVP-XAA 723
CCRIS 3729
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
Catechin deriv.
UNII-BQM438CTEL
BQM438CTEL
epigallocatechin-3-O-gallate
CHEBI:4806
Epigallocatechingallate
Epigallocatechin-gallate
Epigallocatechol, 3-gallate, (-)-
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
CHEMBL297453
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
DTXSID1029889
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
EGCG cpd
(-)-Epigallocatechin Gallate (Standard)
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Gallic acid, 3-ester with epigallocatechol, (-)-
DTXCID80567
(-)-cis-3,3',4',5,5',7-Hexahydroxy-flavane-3-gallate
epigallo-catechin gallate
(-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-
Benzoic acid, 3,4,5-trihydroxy-,(2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
CAS-989-51-5
SMR000449288
SR-01000759328
(-)-EPIGALLOCATECHIN-3-O-GALLATE (USP-RS)
(-)-EPIGALLOCATECHIN-3-O-GALLATE [USP-RS]
L-Epigallocatechin gallate
Epigallocate
Sunphenon
EPIGALOCATECHIN GALLATE
(-)-EGCG
Epigallocic acid
Teatannin II
2kdh
3oob
4awm
(-)-epigallocatechin 3-O-gallate
KDH
Epigallocatcchin Gallate
Epigallocatechol Gallate
Spectrum_000316
SpecPlus_000277
Spectrum2_000168
Spectrum3_000244
Spectrum4_001541
Spectrum5_000102
Galloyl-L-epigallocatechol
EGCG [WHO-DD]
EGCG [MI]
3-O-Galloylepigallocatechin
(-)-Epigallocatechin gallat
(-)-Epigallocatehin gallate
SCHEMBL35258
BSPBio_001628
epigallocatechin-gallate-(-)
KBioGR_002002
KBioSS_000796
SPECTRUM210239
cid_65064
MLS000758300
MLS001424000
DivK1c_006373
SPBio_000035
Epigallocatechin monogallate, B
GTPL7002
MEGxp0_001166
(-)-Epigallocatechin-3-gallate
ACon1_001054
KBio1_001317
KBio2_000796
KBio2_003364
KBio2_005932
KBio3_001128
HMS2051K21
HMS3649E08
3-O-Galloyl-(-)-epigallocatechin
EPIGALLOCATECHIN 3-O-GALLATE
Tox21_201468
Tox21_303457
BDBM50070942
CCG-38378
FR-109
HY-13653R
LMPK12030005
MFCD00075940
s2250
AKOS015918182
CS-1258
DB12116
DS-9030
EPIGALLOCATECHIN GALLATE [INCI]
MCULE-3341525983
MCULE-7760530136
NC00078
SDCCGMLS-0066550.P001
(-)-Epigallocatechin gallate, >=95%
(-)-Epigallocatechin-3-gallate; EGCG
NCGC00164319-01
NCGC00164319-02
NCGC00164319-03
NCGC00164319-04
NCGC00164319-06
NCGC00257243-01
NCGC00259019-01
(-)-Epigallocatechin gallate (85% (-)-epigallocatechin gallate, 10% (-)-epigallocatechin, 5% (-)- epicatechin gallate)
1ST40118
AC-34075
BP-30205
HY-13653
CS-0694875
E0694
NS00015163
SW197458-3
C09731
M01719
(-)-Epigallocatechin gallate, >=97.0% (HPLC)
(-)-Epigallocatechin gallate, analytical standard
A845931
Q393339
SR-01000946601
Q-100914
SR-01000759328-5
SR-01000759328-6
SR-01000946601-1
Epigallocatechin-3-gallate 1000 microg/mL in Acetonitrile
(-)-Epigallocatechin gallate, >=80% (HPLC), from green tea
Epigallocatechin gallate, primary pharmaceutical reference standard
((2R,3R)-2-(3,4,5-trihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl) 3,4,5-trihydroxybenzoate
(-)-Epigallocatechin-3-O-gallate, United States Pharmacopeia (USP) Reference Standard
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl3,4,5-trihydroxybenzoate
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate
Epigallocatechin gallate, Pharmaceutical Secondary Standard; Certified Reference Material
(-)-cis-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2H)-benzopyran-3-yl Gallate
(-)-EPIGALLOCATECHIN GALLATE (85% (-)-EPIGALLOCATECHIN GALLATE, 10% (-)-EPIGALLOCATECHIN, 5% (-)-EPICATECHIN GALLATE)
(-)-EPIGALLOCATECHIN-3-O-GALLATE (EGCG) (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoate
(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 3,4,5-Trihydroxybenzoate
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate
2041570-28-7
3,4-Dihydro-5,7-dihydroxy-2R-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3R-yl-3,4,5-trihydroxybenzoate
Microorganism:

Yes

IUPAC name[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InchiInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
FormulaC22H18O11
PubChem ID65064
Molweight458.4
LogP1.2
Atoms33
Bonds4
H-bond Acceptor11
H-bond Donor8
Chemical Classificationaromatic compounds flavonoids ethers benzenoids esters heterocyclic compounds phenols
CHEBI-ID4806
Supernatural-IDSN0413964-04

mVOC Specific Details

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Massbank Spectrum MSBNK-RIKEN-PR308799
Massbank Spectrum MSBNK-RIKEN-PR310494
Massbank Spectrum MSBNK-Univ_Toyama-TY000083

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno


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

Compound Details

Synonymous names
naringenin
480-41-1
(S)-Naringenin
salipurpol
Salipurol
Naringenine
(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
pelargidanon
(2S)-Naringenin
naringetol
Asahina
NARIGENIN
5,7,4'-Trihydroxyflavanone
NSC 11855
CCRIS 5839
(-)-(2S)-Naringenin
C15H12O5
UNII-HN5425SBF2
NSC 34875
HN5425SBF2
CHEBI:17846
AI3-23355
Flavanone, 4',5,7-trihydroxy-
(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
(-)-Naringenin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-
YSO1
EINECS 207-550-2
NSC-11855
2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CHEMBL9352
NARINGENIN, (-)-
DTXSID1022392
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
5,7-dihydroxy-2-(4-hydroxyphenyl)-4h-chroman-4-one
(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
(R,S)-Naringenin
5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
BE-14348A
NSC-34875
(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-
SR-01000721771
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
4',5,7-trihydroxyflavan-4-one
Nari
2uxu
4deu
S-Dihydrogenistein
pelargidanon 1602
Spectrum_000247
4eh3
NARINGENIN [MI]
Spectrum2_000325
Spectrum3_000567
Spectrum4_000124
Spectrum5_001423
NARINGENIN [INCI]
4',5,7-triOH-Flavone
4',5,7-Trihydroxyflavanon
SCHEMBL20570
BSPBio_001954
KBioGR_000508
KBioSS_000727
MLS000574861
BIDD:ER0116
DivK1c_000118
SPECTRUM1500746
SPBio_000329
4',5, 7-Trihydroxyflavanone
DTXCID302392
BDBM23419
HMS500F20
KBio1_000118
KBio2_000727
KBio2_003295
KBio2_005863
KBio3_001454
NINDS_000118
(2S)-5,7,4'-trihydroxyflavone
AIDS001417
HMS2202M06
(2S)-4',5,7-trihydroxyflavanone
HY-N0100
TNP00287
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CCG-38601
LMPK12140001
Phytochemistry 8: 127 (1969)
s2394
AKOS016843490
CS-6421
DB03467
FS-4072
SDCCGMLS-0066570.P001
(2S)-4',5,7-trihydroxyflavan-4-one
IDI1_000118
NCGC00016457-01
NCGC00016457-02
NCGC00016457-03
NCGC00017346-01
NCGC00163598-01
1ST40170
AC-33954
CAS-480-41-1
Flavanone, 4',5,7-trihydroxy- (8CI)
SMR000156272
NS00068233
SW219329-1
C00509
EN300-303163
A827427
Q418374
Q-100666
SR-01000721771-3
SR-01000721771-4
BRD-K08832567-001-02-4
BRD-K08832567-001-06-5
2,3-Dihydro-5,6-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
13308-00-4
Microorganism:

No

IUPAC name(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
InchiInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
FormulaC15H12O5
PubChem ID439246
Molweight272.25
LogP2.4
Atoms20
Bonds1
H-bond Acceptor5
H-bond Donor3
Chemical Classificationflavonoids aromatic compounds benzenoids ketones ethers phenols
CHEBI-ID17846
Supernatural-IDSN0095407-02

mVOC Specific Details

Massbank-Links
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Massbank Spectrum MSBNK-RIKEN_ReSpect-PS085705
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS085707
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS085708
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS085709
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS085710
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS085711
Massbank Spectrum MSBNK-RIKEN-PR020017
Massbank Spectrum MSBNK-RIKEN-PR020070
Massbank Spectrum MSBNK-RIKEN-PR040041
Massbank Spectrum MSBNK-RIKEN-PR040042
Massbank Spectrum MSBNK-RIKEN-PR040043
Massbank Spectrum MSBNK-RIKEN-PR040044
Massbank Spectrum MSBNK-RIKEN-PR302007
Massbank Spectrum MSBNK-RIKEN-PR302013
Massbank Spectrum MSBNK-RIKEN-PR302019
Massbank Spectrum MSBNK-RIKEN-PR302025
Massbank Spectrum MSBNK-RIKEN-PR302031
Massbank Spectrum MSBNK-RIKEN-PR302037
Massbank Spectrum MSBNK-RIKEN-PR302043
Massbank Spectrum MSBNK-RIKEN-PR302048
Massbank Spectrum MSBNK-RIKEN-PR302054
Massbank Spectrum MSBNK-RIKEN-PR302060
Massbank Spectrum MSBNK-RIKEN-PR302066
Massbank Spectrum MSBNK-RIKEN-PR302071
Massbank Spectrum MSBNK-Washington_State_Univ-BML00645
Massbank Spectrum MSBNK-Washington_State_Univ-BML00656
Massbank Spectrum MSBNK-Washington_State_Univ-BML00667
Massbank Spectrum MSBNK-Washington_State_Univ-BML00676
Massbank Spectrum MSBNK-Washington_State_Univ-BML00684
Massbank Spectrum MSBNK-Washington_State_Univ-BML00692
Massbank Spectrum MSBNK-Washington_State_Univ-BML81780
Massbank Spectrum MSBNK-Washington_State_Univ-BML81781
Massbank Spectrum MSBNK-Washington_State_Univ-BML81782
Massbank Spectrum MSBNK-Washington_State_Univ-BML81783

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSparassis CrispanaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSparassis CrispanaHPLCyes


(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-(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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Massbank Spectrum MSBNK-Washington_State_Univ-BML01862
Massbank Spectrum MSBNK-Washington_State_Univ-BML82025
Massbank Spectrum MSBNK-Washington_State_Univ-BML82026

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


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
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Massbank Spectrum MSBNK-BS-BS003039
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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


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
Massbank Spectrum MSBNK-IPB_Halle-PB004121
Massbank Spectrum MSBNK-IPB_Halle-PB004122
Massbank Spectrum MSBNK-IPB_Halle-PB004123
Massbank Spectrum MSBNK-IPB_Halle-PB004141
Massbank Spectrum MSBNK-IPB_Halle-PB004142
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Massbank Spectrum MSBNK-IPB_Halle-PB005705
Massbank Spectrum MSBNK-IPB_Halle-PB005706
Massbank Spectrum MSBNK-IPB_Halle-PN000001
Massbank Spectrum MSBNK-IPB_Halle-PN000002
Massbank Spectrum MSBNK-LCSB-LU089851
Massbank Spectrum MSBNK-LCSB-LU089852
Massbank Spectrum MSBNK-LCSB-LU089853
Massbank Spectrum MSBNK-LCSB-LU089854
Massbank Spectrum MSBNK-LCSB-LU089855
Massbank Spectrum MSBNK-LCSB-LU089856
Massbank Spectrum MSBNK-MetaboLights-ML004501
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000172
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000173
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000174
Massbank Spectrum MSBNK-MPI_for_Chemical_Ecology-CE000175
Massbank Spectrum MSBNK-NaToxAq-NA002628
Massbank Spectrum MSBNK-NaToxAq-NA002629
Massbank Spectrum MSBNK-NaToxAq-NA002630
Massbank Spectrum MSBNK-NaToxAq-NA002631
Massbank Spectrum MSBNK-NaToxAq-NA002632
Massbank Spectrum MSBNK-NaToxAq-NA003011
Massbank Spectrum MSBNK-NaToxAq-NA003012
Massbank Spectrum MSBNK-NaToxAq-NA003013
Massbank Spectrum MSBNK-NaToxAq-NA003014
Massbank Spectrum MSBNK-NaToxAq-NA003015
Massbank Spectrum MSBNK-NaToxAq-NA003379
Massbank Spectrum MSBNK-NaToxAq-NA003380
Massbank Spectrum MSBNK-NaToxAq-NA003381
Massbank Spectrum MSBNK-NaToxAq-NA003382
Massbank Spectrum MSBNK-NaToxAq-NA003383
Massbank Spectrum MSBNK-NaToxAq-NA003752
Massbank Spectrum MSBNK-NaToxAq-NA003753
Massbank Spectrum MSBNK-NaToxAq-NA003754
Massbank Spectrum MSBNK-NaToxAq-NA003755
Massbank Spectrum MSBNK-NaToxAq-NA003756
Massbank Spectrum MSBNK-Osaka_Univ-OUF00285
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000335
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000422
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040201
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040202
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040203
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS040204
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT104020
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT204020
Massbank Spectrum MSBNK-RIKEN-PR020012
Massbank Spectrum MSBNK-RIKEN-PR040026
Massbank Spectrum MSBNK-RIKEN-PR040027
Massbank Spectrum MSBNK-RIKEN-PR040028
Massbank Spectrum MSBNK-RIKEN-PR040029
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
Massbank Spectrum MSBNK-RIKEN-PR302170
Massbank Spectrum MSBNK-RIKEN-PR302175
Massbank Spectrum MSBNK-RIKEN-PR302180
Massbank Spectrum MSBNK-RIKEN-PR302185
Massbank Spectrum MSBNK-RIKEN-PR302190
Massbank Spectrum MSBNK-RIKEN-PR302195
Massbank Spectrum MSBNK-RIKEN-PR302200
Massbank Spectrum MSBNK-RIKEN-PR302205
Massbank Spectrum MSBNK-RIKEN-PR302210
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


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


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