CHEBI:57754 - trans-5-O-caffeoyl-D-quinate

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ChEBI Name trans-5-O-caffeoyl-D-quinate
ChEBI ID CHEBI:57754
ChEBI ASCII Name trans-5-O-caffeoyl-D-quinate
Definition A hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C16H17O9
Net Charge -1
Average Mass 353.30080
Monoisotopic Mass 353.087
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1
InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-M
SMILES [H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing trans-5-O-caffeoyl-D-quinate (CHEBI:57754) has role plant metabolite (CHEBI:76924)
trans-5-O-caffeoyl-D-quinate (CHEBI:57754) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
trans-5-O-caffeoyl-D-quinate (CHEBI:57754) is conjugate base of trans-5-O-caffeoyl-D-quinic acid (CHEBI:16384)
Incoming trans-5-O-caffeoyl-D-quinic acid (CHEBI:16384) is conjugate acid of trans-5-O-caffeoyl-D-quinate (CHEBI:57754)
IUPAC Name
1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate
Synonyms Sources
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate IUPAC
trans-5-O-caffeoyl-D-quinate UniProt
trans-5-O-caffeoyl-D-quinate anion ChEBI
Registry Number Type Source
8082347 Beilstein Registry Number Beilstein
Last Modified
13 November 2017