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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP035851

(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate

Formula: C57H59O35+  |  Mol. Weight: 1304.10 g/mol

IUPAC: (2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[3-[[(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Overview

Molecular Formula C57H59O35+
Molecular Weight 1304.10 g/mol
Canonical SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC(=O)CC(=O)OCC5C(C(C(C(O5)OC6=CC7=C(C=C(C=C7[O+]=C6C8=CC(=C(C=C8)O)O)O)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy