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
Curated
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
Classification
Biological Context
Chenodeoxycholic acid 3-glucuronide (CDCA-3G) is a metabolite of CDCA .1,2 It is formed from CDCA in human liver microsomes.
This information has been provided by Cayman Chemical
References
References
Taxonomy Information
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
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