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CHEBI:145098 - 3-O-caffeoyl-2-(2-butyl)-2-hydroxybutanedioic acid

ChEBI IDCHEBI:145098
ChEBI Name3-O-caffeoyl-2-(2-butyl)-2-hydroxybutanedioic acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC17H20O9
Net Charge0
Average Mass368.338
Monoisotopic Mass368.11073
SMILESCCC(C)C(O)(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C17H20O9/c1-3-9(2)17(25,16(23)24)14(15(21)22)26-13(20)7-5-10-4-6-11(18)12(19)8-10/h4-9,14,18-19,25H,3H2,1-2H3,(H,21,22)(H,23,24)/b7-5+
InChIKeyPJYWQGQCNUTSKZ-FNORWQNLSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-O-caffeoyl-2-(2-butyl)-2-hydroxybutanedioic acid (CHEBI:145098) is a hydroxycinnamic acid (CHEBI:24689)