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CHEBI:176348 - 3-Feruloylquinic acid

ChEBI IDCHEBI:176348
ChEBI Name3-Feruloylquinic acid
Stars
SubmitterMetaboLights
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-KQJPBSFVSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) leaf (BTO:0000713) MetaboLights (MTBLS2566)
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 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)
3-Feruloylquinic acid (CHEBI:176348) is a quinic acid (CHEBI:26493)
IUPAC Name 
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Manual XrefsDatabases
8309124ChemSpider
Registry NumbersSources
CAS:87099-72-7ChemIDplus