Structure Database (LMSD)
Systematic Name
17-hydroxyandrostane-3-glucuronide
Synonyms
LM ID
LMST05010036
Formula
Exact Mass
Calculate m/z
484.267235
Sum Composition
Status
Active
3D model of
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)
OGXFAGFSKKOOPU-MHOXWPRQSA-N
InChi (Click to copy)
InChI=1S/C25H40O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-21,23,26-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
O([C@H]1C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)C[C@H](O)[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
34
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
455.73
Topological Polar Surface Area
158.98
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
2.93
Molar Refractivity
122.41
Admin
Created at
-
Updated at
31st Aug 2021