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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP035847

Pelargonidin 3-O-[2-O-(2-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)

Formula: C53H57O26+  |  Mol. Weight: 1110.00 g/mol

IUPAC: [(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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Overview

Molecular Formula C53H57O26+
Molecular Weight 1110.00 g/mol
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)OC(=O)C=CC8=CC(=C(C=C8)O)OC)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy