Taurolithocholic Acid Sulfate

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Properties Simple | Detailed

Formula C26H45NO8S2
IUPAC Name 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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 563.767 g·mol−1
Heat of Formation -1779.7 ± 16.7 kJ·mol−1
Dipole Moment 2.47 ± 1.08 D
Volume 662.4 Å 3
Surface Area 524.14 Å 2
HOMO Energy -9.93 ± 0.55 eV
LUMO Energy 2.98 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfoxy-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
  • 3alpha-sulfatolithocholyltaurine
  • lmst05020003
  • n-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate
  • taurolithocholate sulfate
  • taurolithocholic acid 3-sulfate
CAS Number(s)
  • 15324-65-9
InChIKey HSNPMXROZIQAQD-GBURMNQMSA-N
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