BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Cholic Acid

Cholic Acid bmse000650 - Data

Cholic_acid synonyms

3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate; (3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid; CHD; Cholate; Cholic acid; Cholanic acid; Cholsaeure; Cholic Acid; (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid

Wikipedia:

Graphical representations:

cholic_acid

View large 3D structure

Molecular Formula: C24H40O5

Natural Isotopic Abundance Mass: 408.5714

Mono-Isotopic Molecular Masses:

  • C12N14: 408.2875743945
  • C13N14: 432.3680905017
  • C12N15: 408.2875743945
  • C13N15: 432.3680905017

InChI string: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

PubChem Compound (CID): 221493
CAS Registry number: 81-25-4
Sigma-Aldrich: C1129_SIGMA
ChEBI: CHEBI:16359
EPA DSSTox: 48710
MMDB: 74773.4
LipidMAPS: LMST04010001
KEGG Compound ID: C00695
MMCD: cq_00481
MDL: MFCD00003672
PDB Compound ID: CHD

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, https://www.nature.com/articles/sdata201773)