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CHEBI:192440 - Malvidin 3-diglucoside

Default Structure
ChEBI IDCHEBI:192440
ChEBI NameMalvidin 3-diglucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35O17
Net Charge+1
Average Mass655.582
Monoisotopic Mass655.18688
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-27(24(38)22(36)19(9-31)45-29)46-28-25(39)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18?,19?,21-,22-,23?,24?,25-,27?,28+,29-/m1/s1
InChIKeyOHMJOPXOJGZQLD-WPYVBSSDSA-O
Species of MetaboliteComponentSourceComments
Pinus radiata (ncbitaxon:3347) leaf (BTO:0000713) MetaboLights (MTBLS4567)
ChEBI Ontology
Outgoing Relation(s)
Malvidin 3-diglucoside (CHEBI:192440) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,5S)-2-[(2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
24842420ChemSpider
LMPK12010373LIPID MAPS