BMRB

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:

Taurocholic acid image

Molecular Formula: C26 H45 N O7 S

Natural Isotopic Abundance Mass: 515.703

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

isomeric SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

PUBCHEM iupac CAS NAME
2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid

PUBCHEM iupac SYSTEMATIC NAME
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

PubChem Substance (SID):   144080928   24900186   50065243
PubChem Compound (CID):   6675
KEGG: Compound ID   n/a
CAS Registry IDs:   81-24-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 345909-26-4   MMCD cq_02867   MDL number MFCD00150819   Sigma-Aldrich T4009_SIGMA   ChEBI CHEBI:28865   LeadScope LS-177599   HSDB 832   ChEMBL CHEMBL224867   ChemSpider 6423   BIND 582   EINECS 201-336-2

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.