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CHEBI:189576 - delphinidin-3-glucoside

Default Structure
ChEBI IDCHEBI:189576
ChEBI Namedelphinidin-3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H21O12.Cl
Net Charge0
Average Mass500.840
Monoisotopic Mass500.07215
SMILESOC[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.[Cl-]
InChIInChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
InChIKeyZJWIIMLSNZOCBP-BTTVDUMLSA-N
Species of MetaboliteComponentSourceComments
Vitis vinifera (ncbitaxon:29760) Wine (NCIT:C66822) MetaboLights (MTBLS2413)
ChEBI Ontology
Outgoing Relation(s)
delphinidin-3-glucoside (CHEBI:189576) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
Manual XrefsDatabases
145096ChemSpider
Registry NumbersSources
CAS:6906-38-3ChemIDplus