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CHEBI:186776 - Cyanidin 3,5-di-(6-acetylglucoside)

Default Structure
ChEBI IDCHEBI:186776
ChEBI NameCyanidin 3,5-di-(6-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H35O18
Net Charge+1
Average Mass695.603
Monoisotopic Mass695.18179
SMILESCC(=O)OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(C)=O)[C@@H](O)[C@H](O)C4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C31H34O18/c1-11(32)43-9-21-23(37)25(39)27(41)30(48-21)46-19-7-14(34)6-18-15(19)8-20(29(45-18)13-3-4-16(35)17(36)5-13)47-31-28(42)26(40)24(38)22(49-31)10-44-12(2)33/h3-8,21-28,30-31,37-42H,9-10H2,1-2H3,(H2-,34,35,36)/p+1/t21?,22?,23-,24-,25+,26?,27?,28?,30-,31-/m1/s1
InChIKeyZAYZHLHYKPKZGL-PNTQANCPSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3,5-di-(6-acetylglucoside) (CHEBI:186776) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,4S,6S)-6-[3-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24842201ChemSpider
LMPK12010154LIPID MAPS