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Substance Name: Taurodehydrocholate
RN: 517-37-3
InChIKey: UBDJSBRKNHQFPD-PYGYYAGESA-N

Molecular Formula

  • C26-H39-N-O7-S

Molecular Weight

  • 509.66
 
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Names and Synonyms

Name of Substance

  • Taurodehydrocholate

Systematic Name

  • Ethanesulfonic acid, 2-(((5beta)-3,7,12,24-tetraoxocholan-24-yl)amino)-

Registry Numbers

CAS Registry Number

  • 517-37-3

Related Registry Number

  • 57011-24-2 (hydrochloride salt)

System Generated Number

  • 0000517373

Structure Descriptors

InChI

1S/C26H39NO7S/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/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1

InChIKey

UBDJSBRKNHQFPD-PYGYYAGESA-N

Smiles

S(CCNC(CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC(=O)CC4)CC3=O)C)CC2=O)CC1)C)C)=O)(=O)(=O)O