Chenodeoxycholic acid 3-glucuronide

CAS Registry Number®

58814-71-4

CAS Name

Chenodeoxycholic acid 3-glucuronide

Molecular Formula

C30H48O10

Molecular Mass

568.70

Cite this Page

Chenodeoxycholic acid 3-glucuronide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=58814-71-4 (retrieved 2024-11-24) (CAS RN: 58814-71-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

InChIKey

InChIKey=GDNGOAUIUTXUES-BWGRGVIUSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCC(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)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)-23-carboxy-7-hydroxy-24-norcholan-3-yl
  • 24-Norcholane, β-D-glucopyranosiduronic acid deriv.
  • (3α,5β,7α)-23-Carboxy-7-hydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid
  • Chenodeoxycholic acid-3-β-D-glucuronide
  • Chenodeoxycholic acid 3-glucuronide

Deleted or Replaced CAS Registry Numbers

76060-21-4, 79252-54-3

CAS INSIGHTSTM
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