Biological Magnetic Resonance Data Bank

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

Graphical representations:


View large 3D structure

Molecular Formula: C24H38O4

Natural Isotopic Abundance Mass: 390.55612

Mono-Isotopic Molecular Masses:

  • C12N14: 390.2770097082
  • C13N14: 414.3575258154
  • C12N15: 390.2770097082
  • C13N15: 414.3575258154

InChI string: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1

PubChem Compound (CID): 101818
CAS Registry number: 641-81-6
Sigma-Aldrich: 260142_ALDRICH
LipidMAPS: LMST04010224
KEGG Compound ID: C15375
MMCD: cq_17010
CAS Registry number: 641-81-6

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,