Identification

PhytoHub ID
PHUB001359
Name
Biochanin A-7-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
460.391
Monoisotopic Mass
460.100561464
Chemical Formula
C22H20O11
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
KXYGEGYBMOCKNJ-SXFAUFNYSA-N
InChI Identifier
InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
SMILES
COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.21e-01 g/l
LogS (ALOGPS)
-2.70
LogP (ALOGPS)
1.11
Hydrogen Acceptors
11
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
172.21
Refractivity
108.17699999999998
Polarizability
44.23931375080324
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267780685606
pKa (strongest acidic)
2.7386132527602247
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Biochanin APolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Biochanin A Biochanin A-7-O-glucuronidehumanNot AvailableC22H20O11460.100561464
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