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6''''-O-Acetyldaidzin

CAT: 0862-GC5806-10mgSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0862-GC5806-10mgSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
71385-83-6
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Chemical Information

6''-O-Acetyldaidzin

Daidzein 7-(6-O-acetyl-beta-D-glucoside) is a glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a beta-D-glucoside, a member of phenols, a hydroxyisoflavone, an acetate ester, an O-acyl carbohydrate, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a daidzein.

CAS Number71385-83-6
PubChem CID156155
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC23H22O10
Molecular Weight458.4
XLogP0.7
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity746
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKey
ZMOZJTDOTOZVRT-DODNOZFWSA-N
Chemical Structure
2D Structure
2D structure of 6''-O-Acetyldaidzin
CAS: 71385-83-6
CID: 156155
Formula: C23H22O10
MW: 458.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass458.12129689
Monoisotopic Mass458.12129689
Topological Polar Surface Area152 Ų
Heavy Atom Count33
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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