CHEBI:18013 - 4-O-feruloyl-D-quinic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-O-feruloyl-D-quinic acid
ChEBI ID CHEBI:18013
ChEBI ASCII Name 4-O-feruloyl-D-quinic acid
Definition The 4-O-feruloyl derivative of D-quinic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:12691, CHEBI:7685, CHEBI:21954
Supplier Information
Download Molfile XML SDF
Formula C17H20O9
Net Charge 0
Average Mass 368.33530
Monoisotopic Mass 368.11073
InChI InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1
InChIKey VTMFDSJJVNQXLT-KSQYBWRXSA-N
SMILES COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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.
(via quinic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4-O-feruloyl-D-quinic acid (CHEBI:18013) has functional parent (−)-quinic acid (CHEBI:17521)
4-O-feruloyl-D-quinic acid (CHEBI:18013) has functional parent ferulic acid (CHEBI:17620)
4-O-feruloyl-D-quinic acid (CHEBI:18013) is a enoate ester (CHEBI:51702)
4-O-feruloyl-D-quinic acid (CHEBI:18013) is a quinic acid (CHEBI:26493)
4-O-feruloyl-D-quinic acid (CHEBI:18013) is conjugate acid of 4-O-feruloyl-D-quinate (CHEBI:60078)
Incoming 4-O-feruloyl-D-quinate (CHEBI:60078) is conjugate base of 4-O-feruloyl-D-quinic acid (CHEBI:18013)
IUPAC Name
(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
Synonym Source
O-Feruloylquinate KEGG COMPOUND
Manual Xref Database
C02572 KEGG COMPOUND
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Registry Numbers Types Sources
2779349 Reaxys Registry Number Reaxys
2779349 Beilstein Registry Number Beilstein
Last Modified
09 July 2015