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CHEBI:167530 - 3-O-Coumaroylquinic acid

ChEBI IDCHEBI:167530
ChEBI Name3-O-Coumaroylquinic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H18O8
Net Charge0
Average Mass338.312
Monoisotopic Mass338.10017
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1
InChIKeyBMRSEYFENKXDIS-QHAYPTCMSA-N
Species of MetaboliteComponentSourceComments
Gomphrena (ncbitaxon:169521) leaf (BTO:0000713) MetaboLights (MTBLS613) Strain: Gomphrena agrestis Mart.
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-O-Coumaroylquinic acid (CHEBI:167530) is a quinic acid (CHEBI:26493)
IUPAC Name 
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Manual XrefsDatabases
HMDB0029681HMDB
8121397ChemSpider
Registry NumbersSources
CAS:87099-71-6ChemIDplus