Sodium taurocholate

CAS Registry Number®

145-42-6
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CAS Name

Sodium taurocholate

Molecular Formula

C26H45NO7S.Na

Cite this Page

Sodium taurocholate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=145-42-6 (retrieved 2024-04-25) (CAS RN: 145-42-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    225-235 °C

  • Density (2)

    1.177 g/cm³ @ Temp: 22.5 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H45NO7S.Na/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

InChIKey

InChIKey=LHLYEKPSOJJBMK-IZYKLYLVSA-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](O)CC4)[H])[H])[H])[H].[Na]

Canonical SMILES

[Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)
  • Taurine, N-choloyl-, monosodium salt
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
  • Taurocholic acid monosodium salt
  • Sodium taurocholate

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Deleted or Replaced CAS Registry Numbers

130860-43-4, 8002-22-0, 69258-29-3

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