Taurocholic Acid

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Properties Simple | Detailed

Formula C26H45NO7S
IUPAC 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
Molecular Mass 515.703 g·mol−1
Heat of Formation -1611.4 ± 16.7 kJ·mol−1
Dipole Moment 9.56 ± 1.08 D
Volume 619.6 Å 3
Surface Area 484.6 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy 0.28 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid
  • 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid
  • 2-((3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid
  • 2-[(3.alpha.,7.alpha.,12.alpha.-trihydroxy-24-oxo-5.beta.-cholan-24-yl)amino]ethanesulfonic acid
  • 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
  • 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
  • 2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
  • 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanic acid 24-taurine
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine
  • acidum cholatauricum
  • cholaic acid
  • cholic acid taurine conjugate
  • cholyltaurine
  • ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
  • ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
  • ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
  • lmst05040001
  • n-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine
  • n-choloyltaurine
  • taurine, n-choloyl-
  • taurine, n-choloyl- (8ci)
  • taurocholate
CAS Number(s)
  • 81-24-3
  • 113341-22-3
  • 54366-16-4
  • 83830-80-2
InChIKey WBWWGRHZICKQGZ-HZAMXZRMSA-N
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