Glycochenodeoxycholic acid 3-glucuronide

CAS Registry Number®

79254-98-1

CAS Name

Glycochenodeoxycholic acid 3-glucuronide

Molecular Formula

C32H51NO11

Molecular Mass

625.75

Cite this Page

Glycochenodeoxycholic acid 3-glucuronide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=79254-98-1 (retrieved 2025-07-26) (CAS RN: 79254-98-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

InChIKey

InChIKey=ABFZMYIIUREPLL-ASWJIRIHSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCC(NCC(O)=O)=O)C)(CC4)[H])[H])([C@H](O)C[C@@]1(C[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)CC2)[H])[H])[H]

Canonical SMILES

O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CCC12C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3α,5β,7α)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl
  • (3α,5β,7α)-24-[(Carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl β-D-glucopyranosiduronic acid
  • Glycochenodeoxycholic acid 3-glucuronide

Deleted or Replaced CAS Registry Numbers

99794-81-7

CAS INSIGHTSTM
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