Structure Database (LMSD)
Common Name
11-Oxo-androsterone glucuronide
Systematic Name
Synonyms
LM ID
LMST05010032
Formula
Exact Mass
Calculate m/z
480.235935
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 11-Oxo-androsterone 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)
QTXWOOLAHRQMGZ-KYRWCVLKSA-N
InChi (Click to copy)
InChI=1S/C25H36O9/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/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12-,13+,14+,17-,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC(=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
450.45
Topological Polar Surface Area
152.66
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
2.77
Molar Refractivity
119.39
Admin
Created at
-
Updated at
23rd Nov 2021