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CHEBI:86388 - 3-O-feruloyl-D-quinic acid

ChEBI IDCHEBI:86388
ChEBI Name3-O-feruloyl-D-quinic acid
Stars
ASCII Name3-O-feruloyl-D-quinic acid
DefinitionA quinic acid that is the 3-O-feruloyl derivative of D-quinic acid.
Last Modified9 July 2015
Submitternamrata
DownloadsMolfile
FormulaC17H20O9
Net Charge0
Average Mass368.338
Monoisotopic Mass368.11073
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
InChIKeyRAGZUCNPTLULOL-KJJWLSQTSA-N
Species of MetaboliteComponentSourceComments
Ilex paraguariensis (ncbitaxon:185542) - PubMed (25955847)
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
3-O-feruloyl-D-quinic acid (CHEBI:86388) has functional parent (−)-quinic acid (CHEBI:17521)
3-O-feruloyl-D-quinic acid (CHEBI:86388) has functional parent trans-ferulic acid (CHEBI:17620)
3-O-feruloyl-D-quinic acid (CHEBI:86388) has role plant metabolite (CHEBI:76924)
3-O-feruloyl-D-quinic acid (CHEBI:86388) is a enoate ester (CHEBI:51702)
3-O-feruloyl-D-quinic acid (CHEBI:86388) is a quinic acid (CHEBI:26493)
IUPAC Name 
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid