Structure Database (LMSD)
Common Name
Androsterone 3-glucuronide
Systematic Name
3α-hydroxy-5α-androstan-17-one 3-D-glucuronide
Synonyms
LM ID
LMST05010013
Formula
Exact Mass
Calculate m/z
466.25667
Sum Composition
Status
Active
3D model of Androsterone 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)
VFUIRAVTUVCQTF-BSOWLZGZSA-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-/m0/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
References
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