Results for:
chemical Classification: flavonoids

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

Mass-Spectra

Compound Details

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

Yes

IUPAC name(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InchiInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
FormulaC15H14O6
PubChem ID9064
Molweight290.271
LogP1.8
Atoms35
Bonds37
H-bond Acceptor6
H-bond Donor5
Chemical Classificationflavonoids alcohols

mVOC Specific Details

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

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


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

Mass-Spectra

Compound Details

Synonymous names
Biochanin
Pratensol
WUADCCWRTIWANL-UHFFFAOYSA-N
olmelin
4'-Methylgenistein
4-Methylgenistein
AC1NQWYN
biochanin A
Biochanin-A
Biochanine A
QSO
Biochanin A-Supplied by Selleck Chemicals
Genistein 4-methyl ether
Genistein 4'-methyl ether
BDBM9461
Biochanin A, 4-Methylgenistein
GTPL2829
SCHEMBL61258
B4098
HMDB02338
HMS503M15
N1308
S2377_Selleck
V0303
5,7-Dihydroxy-4'-methoxyisoflavone
BIDD:ER0123
Biochanin A, 9
CHEMBL131921
TNP00319
Biochanin A - 4-Methylgenistein
Biochanin A (BCA)
C00814
CCRIS 5449
HMS2232N19
HMS3369A02
HMS3656A13
U13J6U390T
AK155884
BBL010523
Bio-0590
BT000403
CS-3082
DNC005194
DTXSID1022394
HE024178
HE205122
Isoflavone,7-dihydroxy-4'-methoxy-
NSC123538
Opera_ID_621
ST057580
STK888295
CHEBI:17574
DSSTox_CID_2394
Spectrum_000195
SPECTRUM10100003
UNII-U13J6U390T
X-2593
4'-Methoxy-5,7-dihydroxy isoflavone
5,7-Dihydrox -4'-methoxyisoflavone
5,7-dihydroxy-4'-methoxy-Isoflavone
AB1004489
AC-22309
AJ-70675
AN-45276
API0001717
AX8016263
Biochanin A, United States Pharmacopeia (USP) Reference Standard
BSPBio_002776
CCG-38351
DSSTox_GSID_22394
HY-14595
KB-79569
KBioGR_002274
KBioSS_000675
LS-39601
DSSTox_RID_76570
LMPK12050229
MFCD00006839
NINDS_001027
SPBio_000173
Spectrum2_000047
Spectrum3_001098
Spectrum4_001927
Spectrum5_001624
ZINC18847037
NSC 123538
NSC-123538
AKOS002163860
DivK1c_001027
KBio1_001027
KBio2_000675
KBio2_003243
KBio2_005811
KBio3_001996
Oprea1_038096
Q-100552
cid_5280373
FT-0663120
IDI1_001027
MLS000069443
MLS001148446
MLS006011785
SMP1_000045
SMR000059116
I14-13389
NCI60_000558
Tox21_202097
Tox21_302901
491-80-5
F1190-0491
5,7-Dihydroxy-4 inverted exclamation marka-methoxyisoflavone; Genistein 4 inverted exclamation marka-methyl ether
Isoflavone, 5,7-dihydroxy-4'-methoxy-
MCULE-6764919720
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
CAS-491-80-5
EINECS 207-744-7
5,7-dihydroxy-4'-methoxy-Isoflavone (8CI)
MolPort-000-424-557
5,7-Dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
5,7-Dihydroxy-4'-methoxyisoflavone, 98% 250mg
Isoflavone, 5,7-dihydroxy-4'-methoxy- (8CI)
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-methoxyphenyl)-
BRD-K73303757-001-02-6
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one #
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-
2AA2D226-B323-4AE2-B576-2D47D15F9845
Microorganism:

Yes

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
Molweight284.267
LogP3.22
Atoms33
Bonds35
H-bond Acceptor5
H-bond Donor2
Chemical Classificationflavonoids benzenoids heterocyclic compounds alcohols ketones

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGanoderma LucidumnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGanoderma LucidumnaHPLCYes


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

Mass-Spectra

Compound Details

Synonymous names
formononetin
Formononetol
HKQYGTCOTHHOMP-UHFFFAOYSA-N
Formononetin-Supplied by Selleck Chemicals
Formononetin, analytical standard
Neochanin; Flavosil;NEOCHANIN;Formononetol
AC1NQWYT
Biochanin B
4'-O-methyldaidzein
Formononetin, Biochanin B, Formononetol
7-Hydroxy-4'-methoxyisoflavone
Daidzein 4-methyl ether
PubChem9850
CF0045
IN1330
SCHEMBL62915
295DQC67BJ
7-hydroxy-4'-methoxy-isoflavone
CTK8C4788
F0868
Formononetin, United States Pharmacopeia (USP) Reference Standard
HMDB05808
N1625
S2299_Selleck
SPECTRUM102007
BIDD:ER0119
CHEMBL242341
NSC93360
TNP00176
C00858
HMS1922N18
HMS2231I04
HMS3369C07
HMS3655N22
K-080
UNII-295DQC67BJ
AC-8001
AK106172
AN-8422
BBL010458
BC216233
BT000374
CS-3081
DNC007648
DTXSID4022311
HE004033
HE345091
HE345092
HY-N0183
SBB016445
ST024713
STK801612
A827555
CHEBI:18088
DSSTox_CID_2311
SpecPlus_000223
Spectrum_000373
4CN-0880
AB0010475
AJ-70674
ANW-73131
AX8016260
BSPBio_002299
CC-28828
CCG-38727
DSSTox_GSID_22311
KBioGR_001878
KBioSS_000853
LS-39701
NSC 93360
NSC-93360
SC-04770
ALBB-030789
BB_NC-0997
BDBM50021398
C-16842
DSSTox_RID_76544
LMPK12050037
MFCD00016948
SPBio_000639
Spectrum2_000560
Spectrum3_000660
Spectrum4_001429
Spectrum5_000258
ZINC18847036
NCIOpen2_005983
7-Hydroxy-3-(4-methoxyphenyl)chromone
AKOS000270811
DivK1c_006319
I06-0241
Isoflavone, 7-hydroxy-4'-methoxy-
KBio1_001263
KBio2_000853
KBio2_003421
KBio2_005989
KBio3_001519
Oprea1_139748
Oprea1_815287
Q-100540
FT-0626540
FT-0632204
MLS000697593
MLS006011897
SMR000470932
NCI60_042081
Tox21_301848
485-72-3
F3139-1207
7-hydroxy-4'-methoxy-Isoflavone (8CI)
Formononetin, >=99.0% (TLC)
MCULE-4171151967
NCGC00017269-01
NCGC00017269-02
NCGC00017269-03
NCGC00017269-04
NCGC00017269-05
NCGC00017269-06
NCGC00095207-01
NCGC00095207-02
NCGC00095207-03
NCGC00178715-01
NCGC00255167-01
AB00052676-07
CAS-485-72-3
EINECS 207-623-9
SDCCGMLS-0066428.P001
7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
MolPort-000-450-946
3-(4-methoxyphenyl)-7-oxidanyl-chromen-4-one
AE-641/01968055
Isoflavone, 7-hydroxy-4'-methoxy- (8CI)
7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one
7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one
7-Hydroxy-3-(4′-methoxyphenyl)-4H-benzopyran-4-one
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one(9CI)
BRD-K55567017-001-02-4
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- (9CI)
Microorganism:

Yes

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
Molweight268.268
LogP2.88
Atoms32
Bonds34
H-bond Acceptor4
H-bond Donor1
Chemical Classificationflavonoids alcohols ethers heterocylic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGanoderma LucidumnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGanoderma LucidumnaHPLCYes


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

Mass-Spectra

Compound Details

Synonymous names
hesperetin
Hesperitin
Hesperitine
AIONOLUJZLIMTK-AWEZNQCLSA-N
Hesperin
Hesperetin-Supplied by Selleck Chemicals
6JP
AC1L2HRS
AC1Q6KIN
YSO2
Prestwick_908
SCHEMBL39833
BDBM23418
H0721
HMDB05782
HMS503O19
N1856
S2308_Selleck
SPECTRUM310012
ZINC39092
BIDD:ER0512
CHEMBL399121
CID72281
DB01094
H4125_FLUKA
H4125_SIGMA
TNP00238
C01709
HMS1568I10
HMS2095I10
HMS2230M09
HMS3649H22
Q9Q3D557F1
(-)-hesperetin
AC-7970
AK327599
AN-8453
BT000460
DAP001306
DTXSID4022319
HE004506
HE167855
HY-N0168
KS-5307
SBB005936
ST055624
ZB001080
C013015
CHEBI:28230
Spectrum_000181
UNII-Q9Q3D557F1
BSPBio_000168
BSPBio_002808
CCG-38441
KBioGR_002311
KBioSS_000661
NSC 57654
NSC-57654
3',5,7-Trihydroxy-4'-methoxyflavanone
4'-Methoxy-3',5,7-trihydroxyflavanone
5,7,3'-Trihydroxy-4'-methoxyflavanone
LMPK12140003
MFCD00075646
NINDS_001039
Prestwick0_000124
Prestwick1_000124
Prestwick2_000124
Prestwick3_000124
SPBio_001745
SPBio_002107
Spectrum2_001793
Spectrum3_001104
Spectrum4_001935
Spectrum5_000683
ZINC00039092
3',5,7-Trihydroxy-4-methoxyflavanone
ACM41001905
Cyanidanon 4'-methyl ether 1626
LS-185786
AKOS016339567
BPBio1_000186
DivK1c_001039
KBio1_001039
KBio2_000661
KBio2_003229
KBio2_005797
KBio3_002028
Oprea1_828704
BCBcMAP01_000087
FT-0626940
IDI1_001039
MLS002154205
SMP1_000148
SMR001233491
5,7, 3'-Trihydroxy-4'-methoxyflavanone
520-33-2
NCGC00016482-01
NCGC00016482-02
NCGC00016482-03
NCGC00016482-04
NCGC00142415-01
NCGC00142415-02
(-)-(S)-hesperetin
CAS-520-33-2
EINECS 208-290-2
41001-90-5
SDCCGMLS-0066605.P001
MolPort-003-665-801
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN)
Flavanone, 3',5, 7-trihydroxy-4'-methoxy- (VAN)
BRD-K30553453-001-05-8
(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
2,?3-?DIHYDRO-?5,?7-?DIHYDROXY-?2-?(3-?HYDROXY-?4-?METHOXYPHENYL)-?4H-?1-?BENZOPYRAN-?4-?ONE
(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
(2s)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydro-4h-1-Benzopyran-4-One
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- (9CI)
Microorganism:

Yes

IUPAC name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
InchiInChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
FormulaC16H14O6
PubChem ID72281
Molweight302.282
LogP2.68
Atoms36
Bonds38
H-bond Acceptor6
H-bond Donor3
Chemical Classificationflavonoids alcohols ethers heterocylic compounds

mVOC Specific Details

1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGanoderma LucidumnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGanoderma LucidumnaHPLCYes


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

Mass-Spectra

Compound Details

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

Yes

IUPAC name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InchiInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
FormulaC15H10O7
PubChem ID5280343
Molweight302.238
LogP2.16
Atoms32
Bonds34
H-bond Acceptor7
H-bond Donor5
Chemical Classificationflavonoids alcohols ethers heterocylic compounds benzenoids

mVOC Specific Details

Volatilization
The estimated pKas of 7.17, 8.26, 10.13, 12,30, and 13.11(1) indicate quercetin will partially exist anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Volatilization of quercetin from moist soil surfaces is not expected to be an important fate process because it is an anion and anions do not volatilize(SRC). Quercetin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-14 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of quercetin is estimated as 460(SRC), using a water solubility of 60 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that quercetin is expected to have moderate mobility in soil. The estimated pKas of quercetin are 7.17, 8.26, 10.13, 12,30, and 13.11(4), indicating that this compound will partially exist in the anion form in the environment at neutral pH and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Seidell A; Solubilities of Organic Compounds. NY,NY: d. Van Norstrand Co., Inc. (1941) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 2008. (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
2.81X10-14 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Feb 13, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 2447 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 6071 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 201917
MS-MS Spectrum 180059
MS-MS Spectrum 6067 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6066 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6061 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 2445 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 180058
MS-MS Spectrum 182391
MS-MS Spectrum 2446 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182392
MS-MS Spectrum 6069 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6063 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6062 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 180057
MS-MS Spectrum 201920
MS-MS Spectrum 6064 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 201918
MS-MS Spectrum 6068 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6065 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 201919
MS-MS Spectrum 6070 - LC-ESI-ITTOF (LCMS-IT-TOF) Positive
MS-MS Spectrum 182393
MS-MS Spectrum 6072 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-Links

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