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Substance Name: 23-Seleno-25-homotaurocholic acid
RN: 75018-70-1
UNII: XK88N6ZJHP
InChIKey: JCMLWGQJPSGGEI-DJQDYNOGSA-N

Molecular Formula

  • C26-H45-N-O7-S-Se

Molecular Weight

  • 590.708
 
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Names and Synonyms

Name of Substance

  • 23-Seleno-25-homotaurocholic acid

Synonyms

  • (75)Seleno-homocholic acid-taurine
  • Se(75)Hcat
  • Se-Hcat
  • Tauro-23-selena-25-homotaurocholic acid
  • UNII-XK88N6ZJHP

Systematic Name

  • Ethanesulfonic acid, 2-(((((3alpha,5beta,7alpha,12alpha,20S)-3,7,12-trihydroxy-20-methylpregnan-21-yl)seleno-75Se)acetyl)amino)-

Registry Numbers

CAS Registry Number

  • 75018-70-1

FDA UNII

  • XK88N6ZJHP

System Generated Number

  • 0075018701

Structure Descriptors

InChI

1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(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/i36-4

InChIKey

JCMLWGQJPSGGEI-DJQDYNOGSA-N

Smiles

S(CCNC(C[75Se]C[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(CC[C@H](C[C@H]4C[C@H]3O)O)C)C[C@@H]2O)CC1)C)C)=O)(=O)(=O)O