Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030141
Common Name3β,17α,21-Trihydroxy-pregnenone
Systematic Name3β,17α,21-Trihydroxy-pregn-5-en-20-one
Synonyms3b,17a,21-Trihydroxy-Pregnenone
Exact Mass
348.2301 (neutral)    Calculate m/z:
FormulaC21H32O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID192735
HMDB IDHMDB0006762
CHEBI ID27832
InChIKeyJNHJGXQUDOYJAK-IYRCEVNGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(2
0,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0
/s1
SMILES[C@@H]1(O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@](O)(C(=O)CO)CC[C@@]4([H])[C@]3([
H])CC=2)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
352.30Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.46Molar
Refractivity
96.27