EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:174800 - Caffeoyl aspartic acid

ChEBI IDCHEBI:174800
ChEBI NameCaffeoyl aspartic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H13NO7
Net Charge0
Average Mass295.247
Monoisotopic Mass295.06920
SMILESO=C(O)CC(NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+
InChIKeyYNHFZQQNJPOYRC-DUXPYHPUSA-N
ChEBI Ontology
Outgoing Relation(s)
Caffeoyl aspartic acid (CHEBI:174800) is a aspartic acid derivative (CHEBI:22661)
IUPAC Name 
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid
Manual XrefsDatabases
HMDB0029294HMDB
35032848ChemSpider