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CHEBI:175533 - trans-Chlorogenic acid

ChEBI IDCHEBI:175533
ChEBI Nametrans-Chlorogenic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC16H18O9
Net Charge0
Average Mass354.311
Monoisotopic Mass354.09508
SMILESO=C(/C=C\c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O
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)/b4-2-
InChIKeyCWVRJTMFETXNAD-RQOWECAXSA-N
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)
trans-Chlorogenic acid (CHEBI:175533) is a quinic acid (CHEBI:26493)
IUPAC Name 
3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Manual XrefsDatabases
HMDB0032849HMDB
21427391ChemSpider