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Quercetin 7-O-b-D-glucuronide

CAT: 0926-MQ106505-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MQ106505-01Size:1 mg
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CAS Number
38934-20-2
Smiles
C1=CC (=C (C=C1C2=C (C (=O) C3=C (C=C (C=C3O2) OC4C (C (C (C (O4) C (=O) O) O) O) O) O) O) O) O
Molecular Formula
C21H18O13
Molecular Weight
478.36 g/mol
Controlled
No

Chemical Information

Quercetin 7-glucuronide

quercetin 7-glucuronide has been reported in Chrozophora sabulosa and Tanacetum parthenium with data available.

CAS Number38934-20-2
PubChem CID11641481
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H18O13
Molecular Weight478.4
XLogP0.6
Topological Polar Surface Area224
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity829
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
InChIKey
JXWGCVLNCGCZRU-JENRNSKYSA-N
Chemical Structure
2D Structure
2D structure of Quercetin 7-glucuronide
CAS: 38934-20-2
CID: 11641481
Formula: C21H18O13
MW: 478.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP30.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass478.07474062
Monoisotopic Mass478.07474062
Topological Polar Surface Area224 Ų
Heavy Atom Count34
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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