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
No other lipid differing only in stereochemistry/bond geometry found
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
Main
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]
References
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