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CHEBI:31967 - pelargonidin 3-O-β-D-glucoside

ChEBI IDCHEBI:31967
ChEBI Namepelargonidin 3-O-β-D-glucoside
Stars
ASCII Namepelargonidin 3-O-beta-D-glucoside
DefinitionAn anthocyanin cation consisting of pelargonidin having a β-D-glucosyl residue attached at the 3-hydroxy position.
Last Modified9 March 2015
DownloadsMolfile
FormulaC21H21O10
Net Charge+1
Average Mass433.389
Monoisotopic Mass433.11292
SMILESOC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
InChIKeyABVCUBUIXWJYSE-GQUPQBGVSA-O
Wikipedia
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-β-D-glucoside (CHEBI:31967) has functional parent pelargonidin (CHEBI:25863)
pelargonidin 3-O-β-D-glucoside (CHEBI:31967) has role plant metabolite (CHEBI:76924)
pelargonidin 3-O-β-D-glucoside (CHEBI:31967) is a anthocyanidin glycoside (CHEBI:71583)
pelargonidin 3-O-β-D-glucoside (CHEBI:31967) is a β-D-glucoside (CHEBI:22798)
pelargonidin 3-O-β-D-glucoside (CHEBI:31967) is conjugate acid of pelargonidin 3-O-β-D-glucoside betaine (CHEBI:144778)
Incoming Relation(s)
pelargonidin 3-(6-p-coumaroyl)glucoside (CHEBI:80475) has functional parent pelargonidin 3-O-β-D-glucoside (CHEBI:31967)
pelargonidin 3-O-β-D-glucoside chloride (CHEBI:36122) has part pelargonidin 3-O-β-D-glucoside (CHEBI:31967)
pelargonidin 3-O-β-D-glucoside betaine (CHEBI:144778) is conjugate base of pelargonidin 3-O-β-D-glucoside (CHEBI:31967)
IUPAC Name 
3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium
Synonyms  Source
Pelargonidin 3-O-glucosideKEGG COMPOUND
Pelargonidin 3-glucosideKEGG COMPOUND
Pelargonidin-3-glucosideChemIDplus
Pelargonidin-3-glucopyranosideChemIDplus
3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chlorideChemIDplus
3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chlorideChEBI
Manual XrefsDatabases
C12137KEGG COMPOUND
PELARGONIDIN-3-GLUCOSIDE-CMPDMetaCyc
LMPK12010016LIPID MAPS
CallistephinWikipedia
C00006630KNApSAcK
Registry NumbersSources
Beilstein:3919123Beilstein
Beilstein:1672351Beilstein
Reaxys:3901091Reaxys
CAS:18466-51-8KEGG COMPOUND
CAS:18466-51-8ChemIDplus
Citations