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CHEBI:614 - 1-caffeoyl-β-D-glucose

Default Structure
ChEBI IDCHEBI:614
ChEBI Name1-caffeoyl-β-D-glucose
Stars
ASCII Name1-caffeoyl-beta-D-glucose
DefinitionA cinnamate ester obtained by the formal condensation of the 1-hydroxy group of β-D-glucopyranose with the carboxy group of trans-caffeic acid.
Last Modified9 August 2019
DownloadsMolfile
FormulaC15H18O9
Net Charge0
Average Mass342.300
Monoisotopic Mass342.09508
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
InChIKeyWQSDYZZEIBAPIN-VBQORRLJSA-N
Species of MetaboliteComponentSourceComments
Centella asiatica (ncbitaxon:48106) - MetaboLights (MTBLS175)
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)
1-caffeoyl-β-D-glucose (CHEBI:614) has functional parent trans-caffeic acid (CHEBI:16433)
1-caffeoyl-β-D-glucose (CHEBI:614) has role plant metabolite (CHEBI:76924)
1-caffeoyl-β-D-glucose (CHEBI:614) is a catechols (CHEBI:33566)
1-caffeoyl-β-D-glucose (CHEBI:614) is a cinnamate ester (CHEBI:36087)
1-caffeoyl-β-D-glucose (CHEBI:614) is a monosaccharide derivative (CHEBI:63367)
1-caffeoyl-β-D-glucose (CHEBI:614) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
1-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranose
UniProt Name  Source
1-O-[(E)-caffeoyl]-β-D-glucoseUniProt
Manual XrefsDatabases
C00002718KNApSAcK
C10433KEGG COMPOUND
HMDB0036937HMDB
Registry NumbersSources
Reaxys:1295557Reaxys
CAS:14364-08-0KEGG COMPOUND