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
No other lipid differing only in stereochemistry/bond geometry found
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
Classification
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
Other Databases
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