metabolite

Showing entry for Genistein 7-O-glucuronide

Identification

PhytoHub ID
PHUB001367
Name
Genistein 7-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
446.361
Monoisotopic Mass
446.084911418
Chemical Formula
C21H18O11
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
JIVINIISUDEORF-ZFORQUDYSA-N
InChI Identifier
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.34e+00 g/l
LogS (ALOGPS)
-2.52
LogP (ALOGPS)
1.02
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
183.21
Refractivity
103.69469999999997
Polarizability
42.12218473181514
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267780685606
pKa (strongest acidic)
2.7386249770593154
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Precursor Taxonomy

PrecursorFamilyClassSub-class
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Genistein Genistein 7-O-glucuronidehumanurineC21H18O11446.084911418 Publications
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