Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05010001
Common Name-
Systematic Name3α-hydroxy-5α-androstane-17-one 3-D-glucuronide
Synonyms-
Exact Mass
466.2567 (neutral)    Calculate m/z:
FormulaC25H38O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID11972256
InChIKeyVFUIRAVTUVCQTF-KTMONSPFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(2
4)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,
(H,30,31)/t12-,13+,14-,15-,16-,18?,19-,20-,21?,23+,24-,25-/m0/s1
SMILESC1[C@@H](O[C@H]2[C@H](C(O)[C@H](O)C(C(=O)O)O2)O)C[C@]2([H])CC[C@@]3([H])[C@]4([H
])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
444.30Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.59Molar
Refractivity
119.00