Structure Database (LMSD)
Common Name
4-Hydroxyandrostenedione glucuronide
Systematic Name
Synonyms
LM ID
LMST05010040
Formula
Exact Mass
Calculate m/z
478.220285
Sum Composition
Status
Active
3D model of 4-Hydroxyandrostenedione 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)
JIKFCHILHFFTSH-YALXHDRVSA-N
InChi (Click to copy)
InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12-,13-,17-,18-,19+,21-,23+,24+,25-/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
447.81
Topological Polar Surface Area
152.66
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
2.76
Molar Refractivity
118.62
Admin
Created at
-
Updated at
23rd Nov 2021