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

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ChEBI Name 3-O-caffeoyl-2-(2-butyl)-2-hydroxybutanedioic acid
ChEBI ID CHEBI:145098
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C17H20O9
Net Charge 0
Average Mass 368.338
Monoisotopic Mass 368.11073
InChI InChI=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+
InChIKey PJYWQGQCNUTSKZ-FNORWQNLSA-N
SMILES C1=CC(=C(C=C1/C=C/C(OC(C(C(CC)C)(C(=O)O)O)C(O)=O)=O)O)O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 3-O-caffeoyl-2-(2-butyl)-2-hydroxybutanedioic acid (CHEBI:145098) is a hydroxycinnamic acid (CHEBI:24689)