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Diosmetin 3''-O-β-D-glucuronide

CAT: 0862-GC1309-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0862-GC1309-5mgSize:5 mg
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CAS Number
152503-50-9
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Chemical Information

Diosmetin-3-O-glucuronide
CAS Number152503-50-9
PubChem CID102109980
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC22H20O12
Molecular Weight476.4
XLogP1.1
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity801
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
InChIKey
VATVKLJSQQBZTF-SXFAUFNYSA-N
Chemical Structure
2D Structure
2D structure of Diosmetin-3-O-glucuronide
CAS: 152503-50-9
CID: 102109980
Formula: C22H20O12
MW: 476.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.4
XLogP31.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass476.09547607
Monoisotopic Mass476.09547607
Topological Polar Surface Area192 Ų
Heavy Atom Count34
Formal Charge0
Complexity801
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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