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Biochanin A b-D-glucuronide

CAT: 0862-GC6476-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAS Number
38482-76-7
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Chemical Information

Biochanin A-7-O-beta-D-glucuronide

Biochanin A 7-glucuronide is an acrovestone and an isoflavonoid.

CAS Number38482-76-7
PubChem CID131637120
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC22H20O11
Molecular Weight460.4
XLogP1.4
Topological Polar Surface Area172
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity761
SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
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
InChIKey
KXYGEGYBMOCKNJ-SXFAUFNYSA-N
Chemical Structure
2D Structure
2D structure of Biochanin A-7-O-beta-D-glucuronide
CAS: 38482-76-7
CID: 131637120
Formula: C22H20O11
MW: 460.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.4
XLogP31.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass460.10056145
Monoisotopic Mass460.10056145
Topological Polar Surface Area172 Ų
Heavy Atom Count33
Formal Charge0
Complexity761
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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Alternative Products

CatalogName
MB16376-01Biochanin A b-D-glucuronide
sc-503561Biochanin A-7-O-β-D-glucuronide
BICL4037-01Biochanin A-7-O-beta-D-glucuronide
TB0216-1000Biochanin B
TRC-B826770-100MGBiochanin A 7-O-beta-D-glucoside 6''-O-malonate
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AR-T04773-01Thiamazole thio-b-D-Glucuronide (Methimazole thio-b-D-Glucuronide)
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