Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030130
Common NameAllopregnanolone (W)
Systematic Name3α-hydroxy-5α-pregnane-20-one
Synonyms-
Exact Mass
318.2559 (neutral)    Calculate m/z:
FormulaC21H34O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID9883500
KEGG IDC13712
HMDB IDHMDB01449
CHEBI ID32924
InChIKeyAURFZBICLPNKBZ-LOPWJTSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-
21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17+,18?,19?,20-,21+/m0/s1
SMILESC12CC[C@@]3([H])C[C@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@H](C(=O)C)CCC21
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
337.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.88Molar
Refractivity
92.42