Cyanidin 3-(3'',6''-dimalonylglucoside)

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Basic information

CAS: 171828-60-7
Standard SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O
InChIKey: CXGHPQSURHQOBH-MQWSOPDOSA-O
Molecular formula: C27H25O17+
Average molar mass: 621.5 g/mol
Monoisotopic mass: 621.10917432

Overview

Cyanidin 3-O-3'',6''-O-dimalonylglucoside is an anthocyanidin glycoside.

Names & identifiers

Preferred name: Cyanidin 3-(3'',6''-dimalonylglucoside)
IUPAC: 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Names & synonyms

Cyanidin 3-(3'',6''-dimalonylglucoside)3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid3-(((2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-3,5-dihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acidRefChem:1082359180129-50-4171828-60-7Cyanidin 3-O-3'',6''-O-dimalonylglucosideSCHEMBL35211906CHEBI:80425DTXSID701295017LMPK12010138Cyanidin 3-(3,6-dimalonylglucoside)

Show more names

3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside)Cyanidin 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside)Q271494742-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1$l^{4}-chromen-1-ylium

Database identifiers

CAS

Properties

Computed structural properties

Topological polar surface area: 268 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 16
Rotatable bonds: 12
Heavy atoms: 44
Formal charge: 1
Complexity: 1,040

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Related reactions

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Compound notes

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