Chenodeoxycholic acid 3-glucuronide
CAS Registry Number®
58814-71-4
CAS Name
Chenodeoxycholic acid 3-glucuronideMolecular Formula
C30H48O10Molecular Mass
568.70Cite 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 ) (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