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CHEBI:75678 - delphinidin 3-O-(6-O-acetyl-β-D-glucoside)

ChEBI IDCHEBI:75678
ChEBI Namedelphinidin 3-O-(6-O-acetyl-β-D-glucoside)
Stars
ASCII Namedelphinidin 3-O-(6-O-acetyl-beta-D-glucoside)
DefinitionAn anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-β-D-glucosyl residue.
Last Modified29 March 2018
Submittermwilliams
DownloadsMolfile
FormulaC23H23O13
Net Charge+1
Average Mass507.424
Monoisotopic Mass507.11332
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1
InChIKeyQPXIWIXIRHZIMM-OXUVVOBNSA-O
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
delphinidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75678) has functional parent delphinidin (CHEBI:28436)
delphinidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75678) has role metabolite (CHEBI:25212)
delphinidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75678) is a anthocyanin cation (CHEBI:35218)
delphinidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:75678) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-acetyl-β-D-glucopyranoside
Synonyms  Source
Delphinidin 3-(acetyl-glucoside)HMDB
Delphinidin 3-(acetylglucoside)HMDB
Delphinidin 3-(6''-acetylglucoside)LIPID MAPS
Delphinidin 3-(6''-acetyl-glucoside)HMDB
Manual XrefsDatabases
LMPK12010291LIPID MAPS
HMDB0038004HMDB
Registry NumbersSources
Reaxys:9602890Reaxys