Structure Database (LMSD)
Common Name
Cholic acid glucuronide
Systematic Name
3α-[(β-D-Glucopyranuronosyl)oxy]-7α,12α-dihydroxy-5β-cholanoic acid
Synonyms
LM ID
LMST05010044
Formula
Exact Mass
Calculate m/z
584.319665
Sum Composition
Status
Active
3D model of Cholic acid 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)
RBLDVEUUCHVWMW-SXYQVCRBSA-N
InChi (Click to copy)
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
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)[C@@H](O)C[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
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
557.17
Topological Polar Surface Area
196.28
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
11
logP
3.66
Molar Refractivity
147.32
Admin
Created at
-
Updated at
23rd Nov 2021