Structure Database (LMSD)
Common Name
Glycocholic acid 3-glucuronide
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-glycine 3-D-glucuronide
Synonyms
3D model of Glycocholic 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)
BWWWIHHYPYDOJQ-VXRFQTOZSA-N
InChi (Click to copy)
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(NCC(O)=O)=O)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
608.92
Topological Polar Surface Area
225.38
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
13
logP
3.06
Molar Refractivity
160.82
Admin
Created at
-
Updated at
25th Mar 2021