Deoxycholic acid 3-glucuronide

CAS Registry Number®

72504-58-6

CAS Name

Deoxycholic acid 3-glucuronide

Molecular Formula

C30H48O10

Molecular Mass

568.70

Cite this Page

Deoxycholic acid 3-glucuronide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=72504-58-6 (retrieved 2024-11-08) (CAS RN: 72504-58-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=NNEIBJNHWVDJBA-GYSLYLNXSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)CC4)[H])(C[C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3CCC4CC(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,12α)-23-carboxy-12-hydroxy-24-norcholan-3-yl
  • (3α,5β,12α)-23-Carboxy-12-hydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid
  • Deoxycholic acid 3-glucuronide

CAS INSIGHTSTM
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