Biological Magnetic Resonance Data Bank

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

Graphical representations:


View large 3D structure

Molecular Formula: C24H40O4

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(4-9-22(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/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

PubChem Compound (CID): 222528
CAS Registry number: 83-44-3
MMCD: cq_02596
Beilstein Registry Number: 3219882
MDL number: MFCD00003673
CAS Registry number: 83-44-3 115349-14-9
Sigma-Aldrich: D2510_SIGMA
EPA DSSTox: 53323
ChEBI: CHEBI:28834
ChemBank: NCI60_041946
ChemIDplus: 115349149
KEGG Compound ID: C04483

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,