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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Chenodeoxycholic acid

Graphical representations:

Chenodeoxycholic acid image

Molecular Formula: C24 H40 O4

Natural Isotopic Abundance Mass: 392.572

Mono-Isotopic Molecular Masses:

  • C12N14: 392.2926597724
  • C13N14: 416.3731758796
  • C12N15: 392.2926597724
  • C13N15: 416.3731758796

InCHi String: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

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

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

PubChem Substance (SID):   144080909   24893153   5536
PubChem Compound (CID):   10133
KEGG: Compound ID   D00163
CAS Registry IDs:   474-25-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 474-25-9   MMCD cq_01560   MDL number MFCD00064142   Beilstein Registry Number 3219887   ChEBI CHEBI:16755   LeadScope LS-7259   EINECS 207-481-8   CCRIS 2195   LipidMAPS LMST04010032   ChemIDplus 000474259

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.