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Formononetin-β-D-glucuronide sodium

CAT: 0926-MF16377-01Size: 1000 µgDry Ice: NoHazardous: No
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CAT#:0926-MF16377-01Size:1000 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18524-03-3
Synonyms
3- (4-Methoxyphenyl) -4-oxo-4H-1-benzopyran-7-yl b-D-glucuronic acid;7-Hydroxy-4'-methoxyisoflavone-7-O-b-D-glucuronide; Formononetin-7 -O-Glucuronide; Biochanin B-7-O-b-D-glucuronide
Smiles
C1=CC (=CC=C1C2=COC3=C (C2=O) C=CC (=C3) O[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) C (=O) O) O) O) O) O
Molecular Formula
C22H19O10Na
Molecular Weight
466.37 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid

Formononetin 7-O-glucuronide is an acrovestone and an isoflavonoid.

CAS Number18524-03-3
PubChem CID71316927
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC22H20O10
Molecular Weight444.4
XLogP1.2
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity730
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1
InChIKey
UMBVLOHYPOQARY-SXFAUFNYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
CAS: 18524-03-3
CID: 71316927
Formula: C22H20O10
MW: 444.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.4
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass444.10564683
Monoisotopic Mass444.10564683
Topological Polar Surface Area152 Ų
Heavy Atom Count32
Formal Charge0
Complexity730
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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