Structure Database (LMSD)
Common Name
Dehydroisoandrosterone 3-glucuronide
Systematic Name
Synonyms
- (3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
LM ID
LMST05010064
Formula
Exact Mass
Calculate m/z
464.24102
Sum Composition
Status
Active
3D model of Dehydroisoandrosterone 3-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)
GLONBVCUAVPJFV-CVOZWCCLSA-N
InChi (Click to copy)
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
O=C1CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CCC(CC3=CC[C@]12[H])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
441.66
Topological Polar Surface Area
135.59
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
3.51
Molar Refractivity
118.97
Admin
Created at
-
Updated at
3rd Jan 2024