Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05010024
Common Name6-dehydrotestosterone 17-glucosiduronic acid
Systematic Name3-oxoandrosta-4,6-dien-17β-yl β-D-glucopyranosiduronic acid
Synonyms6,7-didehydrotestosterone O-glucuronide; 6-dehydrotestosterone O-glucuronide
Exact Mass
462.2254 (neutral)    Calculate m/z:
FormulaC25H34O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID5460852
HMDB IDHMDB0010337
CHEBI ID32709
InChIKeyGCIVSXAHMONYLO-HMAFJQTKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)2
4)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3
,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILESC1CC(=O)C=C2C=C[C@@]3([C@]([C@@]12C)([H])CC[C@]1(C)[C@@H](O[C@H]2[C@H](O)[C@@H](
O)[C@H](O)[C@@H](C(O)=O)O2)CC[C@@]31[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
439.02Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.29Molar
Refractivity
118.88