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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Lithocholic Acid

Graphical representations:

lithocholic acid image

Molecular Formula: C24 H40 O3

Natural Isotopic Abundance Mass: 376.5726

Mono-Isotopic Molecular Masses:

  • C12N14: 376.2977451503
  • C13N14: 400.3782612575
  • C12N15: 376.2977451503
  • C13N15: 400.3782612575

InCHi String:

canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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):   111677824   6705   7850891
PubChem Compound (CID):   9903
KEGG: Compound ID   C03990
CAS Registry IDs:   434-13-9
PDB Chemical Component   4OA
Miscellaneous Databases and IDs:   Sigma-Aldrich L6250_SIGMA   ChEBI CHEBI:16325   EPA DSSTox 33611   LipidMAPS LMST04010003   HSDB 4113   ChemIDplus 000434139   EINECS 207-099-1   CCRIS 363   Beilstein Handbook Reference 4-10-00-00785   MMCD cq_02342   MDL MFCD00003682

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.