Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030089
Common Name17α-hydroxypregnenolone (W)
Systematic Name3β,17α-dihydroxypregn-5-en-20-one
Synonyms-
Exact Mass
332.2351 (neutral)    Calculate m/z:
FormulaC21H32O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID91451
KEGG IDC05138
HMDB IDHMDB0000363
CHEBI ID28750
InChIKeyJERGUCIJOXJXHF-TVWVXWENSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-
10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
SMILES[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)C)CC[C@@]21[H
])[H]
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
343.51Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.20Molar
Refractivity
94.36