Biological Magnetic Resonance Data Bank

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

Graphical representations:


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Molecular Formula: C26H45NO7S

Natural Isotopic Abundance Mass: 515.703

Mono-Isotopic Molecular Masses:

  • C12N14: 515.2916734944
  • C13N14: 541.3788992772
  • C12N15: 516.2887083876
  • C13N15: 542.3759341704

InChI string: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

PubChem Compound (CID): 6675
CAS Registry number: 345909-26-4
MMCD: cq_02867
MDL number: MFCD00150819
CAS Registry number: 81-24-3
Sigma-Aldrich: T4009_SIGMA
ChEBI: CHEBI:28865
LeadScope: LS-177599
HSDB: 832
ChemSpider: 6423
BIND: 582
EINECS: 201-336-2

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,