BMRB

Biological Magnetic Resonance Data Bank


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

Cholic Acid

Graphical representations:

cholic acid image

Molecular Formula: C24 H40 O5

Natural Isotopic Abundance Mass: 408.5714

Mono-Isotopic Molecular Masses:

  • C12N14: 408.2875743945
  • C13N14: 432.3680905017
  • C12N15: 408.2875743945
  • C13N15: 432.3680905017

InCHi String:

canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

PUBCHEM iupac TRADITIONAL NAME
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid

PubChem Substance (SID):   111677789   8145669   81067251
PubChem Compound (CID):   221493
KEGG: Compound ID   C00695
CAS Registry IDs:   81-25-4
PDB Chemical Component   CHD
Miscellaneous Databases and IDs:   Sigma-Aldrich C1129_SIGMA   ChEBI CHEBI:16359   EPA DSSTox 48710   MMDB 74773.4   LipidMAPS LMST04010001   MMCD cq_00481   MDL MFCD00003672

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.