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Substance Name: Taurochenodeoxycholate-3-sulfate
RN: 67030-59-5
InChIKey: GLVWZDCWCRWVFM-RZGYGYJVSA-N

Molecular Weight

  • 579.771
 
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Names and Synonyms

Name of Substance

  • Taurochenodeoxycholate-3-sulfate

Synonyms

  • Taurochenodeoxycholate-3-sulfate conjugate
  • TCDCS

Systematic Name

  • Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)amino)-, (S)-

Registry Numbers

CAS Registry Number

  • 67030-59-5

System Generated Number

  • 0067030595

Structure Descriptors

InChI

1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-/m1/s1

InChIKey

GLVWZDCWCRWVFM-RZGYGYJVSA-N

Smiles

C(CNC(CC[C@H]([C@@H]1[C@@]2([C@@H]([C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@@]4([C@@H]3CC2)C)OS(=O)(=O)O)O)CC1)C)C)=O)S(=O)(=O)O