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:


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Molecular Formula: C24H40O3

Natural Isotopic Abundance Mass: 376.5726

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

PubChem Compound (CID): 9903
CAS Registry number: 434-13-9
Sigma-Aldrich: L6250_SIGMA
ChEBI: CHEBI:16325
EPA DSSTox: 33611
LipidMAPS: LMST04010003
HSDB: 4113
ChemIDplus: 000434139
EINECS: 207-099-1
KEGG Compound ID: C03990
CCRIS: 363
Beilstein Handbook Reference: 4-10-00-00785
MMCD: cq_02342
MDL: MFCD00003682
PDB Compound ID: 4OA

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,