BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Chlorogenic Acid

Graphical representations:

Chlorogenic acid image

Molecular Formula: C16 H18 O9

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

canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

isomeric SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O)O

PUBCHEM iupac NAME
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

PUBCHEM iupac CAS NAME
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid

PubChem Substance (SID):   85165180   24892649   4109
PubChem Compound (CID):   1794427
KEGG: Compound ID   C00852
CAS Registry IDs:   327-97-9   202650-88-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C3878_SIGMA   ChEBI CHEBI:16112   PDSP Prestwick_112   ChemIDplus 000327979   ChemSpider 1405788   BIND 330   EINECS 206-325-6   CCRIS 1400

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.