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CHEBI:187387 - Delphinidin 3-glucoside-5-(6-acetylglucoside)

Default Structure
ChEBI IDCHEBI:187387
ChEBI NameDelphinidin 3-glucoside-5-(6-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H33O18
Net Charge+1
Average Mass669.565
Monoisotopic Mass669.16614
SMILESCC(=O)OCC1O[C@@H](Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/p+1/t18?,19?,21-,22-,23+,24+,25?,26?,28-,29-/m1/s1
InChIKeyRKQATBHJDHXYOM-FKYVCPNVSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Delphinidin 3-glucoside-5-(6-acetylglucoside) (CHEBI:187387) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24842390ChemSpider
LMPK12010343LIPID MAPS