Tauro-β-muricholic acid

CAS Registry Number®

25696-60-0

CAS Name

Tauro-β-muricholic acid

Molecular Formula

C26H45NO7S

Molecular Mass

515.70

Cite this Page

Tauro-β-muricholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=25696-60-0 (retrieved 2024-11-22) (CAS RN: 25696-60-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1

InChIKey

InChIKey=XSOLDPYUICCHJX-UZUDEGBHSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCC(NCCS(=O)(=O)O)=O)C)(CC4)[H])[H])([C@@H](O)[C@@H](O)[C@@]1(C[C@H](O)CC2)[H])[H])[H]

Canonical SMILES

O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-
  • Taurine, N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,6β,7β)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid
  • Tauro-β-muricholate

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Deleted or Replaced CAS Registry Numbers

102274-38-4

CAS INSIGHTSTM
Targeted protein degrader structure, illustration