Chlorogenic Acid
Chlorogenic synonyms
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-; 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate); 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate); 3-Caffeoylquinic acid; Caffeoyl quinic acid; 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid; Heriguard; 3-(3,4-dihydroxycinnamoyl)quinic acid; Chlorogenic acid (8CI); Chlorogenate; cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Graphical representations:
View large 3D structure
Molecular Formula: C16H18O9
Natural Isotopic Abundance Mass: 354.30872
Mono-Isotopic Molecular Masses:
- C12N14: 354.0950821767
- C13N14: 370.1487595815
- C12N15: 354.0950821767
- C13N15: 370.1487595815
InChI string: InChI=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+/t11-,12-,14-,16+/m1/s1
PubChem Compound (CID): 1794427CAS Registry number: 327-97-9 202650-88-2
Sigma-Aldrich: C3878_SIGMA
ChEBI: CHEBI:16112
PDSP: Prestwick_112
ChemIDplus: 000327979
ChemSpider: 1405788
BIND: 330
EINECS: 206-325-6
CCRIS: 1400
KEGG Compound ID: C00852
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)