Results for:
PubChem ID: 5280343

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