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

Default Structure
ChEBI IDCHEBI:57754
ChEBI Nametrans-5-O-caffeoyl-D-quinate
Stars
ASCII Nametrans-5-O-caffeoyl-D-quinate
DefinitionA hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3.
Last Modified9 August 2019
DownloadsMolfile
FormulaC16H17O9
Net Charge-1
Average Mass353.303
Monoisotopic Mass353.08781
SMILES[H][C@]1(O)[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=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
InChIKeyCWVRJTMFETXNAD-NXLLHMKUSA-M
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)
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 Relation(s)
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  Source
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylateIUPAC
trans-5-O-caffeoyl-D-quinate anionChEBI
UniProt Name  Source
5-O-[(E)-caffeoyl]-D-quinateUniProt
Registry NumbersSources
Beilstein:8082347Beilstein