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Chemical structure of Petunidin 3-O-glucoside

GC44606

Petunidin 3-O-glucoside

Also known as (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Petunidin 3-O-glucoside is a flavonoid isolated from Phaseolus vulgaris L

ChemicalCAS6988-81-4MW514.9FormulaC22H23O12•Cl
CAS number
6988-81-4
Molecular weight
514.9
Formula
C22H23O12•Cl
Solubility
DMF： 30 mg/ml,DMSO： 30 mg/ml,DMSO：PBS (pH 7·2) (1：6)： 0·14 mg/ml
InChIKey
HBKZHMZCXXQMOX-YATQZQGFSA-N
Catalogue number
GC44606
Brand
GLPBIO
Computed properties PubChem CID 176449 · TPSA 191 Ų · H-bond donors 8 · H-bond acceptors 12
TPSA
191 Ų
H-bond donors
8
H-bond acceptors
12
Rotatable bonds
5
Heavy atoms
35

SMILES COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

Computed descriptors from PubChem (CID 176449), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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