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Genistein 4’-Beta-D-Glucuronide

CAT: 0572-TRC-G349990-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G349990-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
245084-07-5
Synonyms
Genistein-4'-glucuronide; 4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl β-D-Glucopyranosiduronic Acid;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
Molecular Formula
C21H18O11
Molecular Weight
446.36
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl beta-D-glucopyranosiduronic acid

Genistein 4'-O-glucuronide is an acrovestone and an isoflavonoid.

CAS Number245084-07-5
PubChem CID45782816
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H18O11
Molecular Weight446.4
XLogP1.1
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity746
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)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
InChIKey
NHEBJNCJBWUPCK-ZFORQUDYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl beta-D-glucopyranosiduronic acid
CAS: 245084-07-5
CID: 45782816
Formula: C21H18O11
MW: 446.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP31.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass446.08491139
Monoisotopic Mass446.08491139
Topological Polar Surface Area183 Ų
Heavy Atom Count32
Formal Charge0
Complexity746
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
MBS6104490-01Genistein 4'-beta-D-Glucuronide
012757Genistein 4’-β-D-Glucuronide
sc-490098Genistein 4′-β-D-Glucuronide
MBS6079942-01Genistein 7-beta-D-Glucuronide
MBS6027618-01Genistein 4'-beta-D-Glucuronide Methyl Ester
012760Genistein 7-β-D-Glucuronide
012758Genistein 4’-β-D-Glucuronide Methyl Ester
sc-490099Genistein 4′-β-D-Glucuronide Methyl Ester
FG179218-01Genistein 7-|A-D-Glucuronide
MBS6024124-01Genistein 7-beta-D-Glucuronide 4'-Sulfate Disodium Salt

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