Structure Database (LMSD)
Systematic Name
17-hydroxyandrostane-3-glucuronide
Synonyms
LM ID
LMST05010036
Formula
Exact Mass
Calculate m/z
484.267235
Sum Composition
Status
Curated
3D model of
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)
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
Other Databases
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