Structure Database (LMSD)
Common Name
Chenodeoxycholic acid 3-glucuronide
Systematic Name
(3α,5β,7α)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-β-D-Glucopyranosiduronic acid
Synonyms
LM ID
LMST05010028
Formula
Exact Mass
Calculate m/z
568.32475
Sum Composition
Status
Active
3D model of Chenodeoxycholic acid 3-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GDNGOAUIUTXUES-BWGRGVIUSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Bile acid glucuronides, II[1]. Isolation and identification of a chenodeoxycholic acid glucuronide from human plasma in intrahepatic cholestasis,
Hoppe Seylers Z Physiol Chem, 1976
Hoppe Seylers Z Physiol Chem, 1976
Pubmed ID:
1254247
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
548.38
Topological Polar Surface Area
176.05
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
10
logP
4.40
Molar Refractivity
145.41
Admin
Created at
-
Updated at
9th Jun 2022