Results for:
PubChem ID: 5280343

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