Structure Database (LMSD)
Common Name
Etiocholan-3alpha-ol-17-one 3-glucuronide
Systematic Name
3α-hydroxy-5β-androstan-17-one 3-D-glucuronide
Synonyms
LM ID
LMST05010014
Formula
Exact Mass
Calculate m/z
466.25667
Sum Composition
Status
Active
3D model of Etiocholan-3alpha-ol-17-one 3-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VFUIRAVTUVCQTF-SDHZCXLISA-N
InChi (Click to copy)
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES (Click to copy)
[C@H]1([C@H]([C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]1CC[C@@]2(C)[C@]([H])(CC[C@@]3([H])[C@]4([H])CCC(=O)[C@]4(CC[C@@]32[H])C)C1)O)C(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
444.30
Topological Polar Surface Area
135.59
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
3.59
Molar Refractivity
119.00
Admin
Created at
-
Updated at
23rd Nov 2021