(3α,5β,7α,12α)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid

CAS Registry Number®

76060-22-5
No image available.

CAS Name

(3α,5β,7α,12α)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid

Molecular Formula

C30H48O11

Molecular Mass

584.70

Cite this Page

(3α,5β,7α,12α)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=76060-22-5 (retrieved 2024-09-04) (CAS RN: 76060-22-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

InChIKey

InChIKey=RBLDVEUUCHVWMW-SXYQVCRBSA-N

SMILES

O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)CC4)[H])[H])[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3α,5β,7α,12α)-23-carboxy-7,12-dihydroxy-24-norcholan-3-yl
  • (3α,5β,7α,12α)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid
  • Cholic acid 3-O-glucuronide

Deleted or Replaced CAS Registry Numbers

105989-41-1, 126201-35-2, 79252-53-2