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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Chlorogenic Acid

Chlorogenic Acid bmse000387 - Data

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)-

Wikipedia:

Graphical representations:

Chlorogenic

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): 1794427
CAS 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)