Taurocholic acid 3-sulfate

CAS Registry Number®

67030-62-0

CAS Name

Taurocholic acid 3-sulfate

Molecular Formula

C26H45NO10S2

Molecular Mass

595.77

Cite this Page

Taurocholic acid 3-sulfate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=67030-62-0 (retrieved 2024-11-22) (CAS RN: 67030-62-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

InChIKey

InChIKey=LKTXOQJJFLAZRW-HZAMXZRMSA-N

SMILES

O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(NCCS(=O)(=O)O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](OS(=O)(=O)O)CC4)[H])[H])[H])[H]

Canonical SMILES

O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-7,12-dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino]-
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,7α,12α)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino]ethanesulfonic acid
  • 3-Sulfocholyltaurine
  • Taurocholic acid 3-sulfate

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