Delphinidin 3,3',5'-tri-O-glucoside

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Basic information

CAS: 132548-17-5
Standard SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QLGDRYVFMZAWDU-KCRRSQHJSA-O
Molecular formula: C33H41O22+
Average molar mass: 789.7 g/mol
Monoisotopic mass: 789.20894793

Overview

Delphinidin 3,3',5'-tri-O-glucoside is an anthocyanidin glycoside.

Names & identifiers

Preferred name: Delphinidin 3,3',5'-tri-O-glucoside
IUPAC: (2S,3R,4S,5S,6R)-2-[5-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Names & synonyms

Delphinidin 3,3',5'-tri-O-glucoside132548-17-5(2S,3R,4S,5S,6R)-2-[5-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolAC1L9BH7C08640CHEBI:4383DTXSID401110466Q27106364(2S,3R,4S,5S,6R)-2-[5-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol2-[3,5-Bis(I(2)-D-glucopyranosyloxy)-4-hydroxyphenyl]-3-(I(2)-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium

Database identifiers

CAS: 132548-17-5
PubChem CID: 441689
DTXSID: DTXSID401110466
ChEBI: CHEBI:4383
Nikkaji: J2.136.379K

Properties

Computed structural properties

Topological polar surface area: 360 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 21
Rotatable bonds: 10
Heavy atoms: 55
Formal charge: 1
Complexity: 1,170

Related reactions

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Compound notes

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