Structure database (LMSD)

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LM IDLMST02030167
Common Name21-hydroxypregnenolone
Systematic Name3β,21-dihydroxypregn-5-en-20-one
Synonyms(3β)-3,21-dihydroxypregn-5-en-20-one; 21-Hydroxypregnenolone
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 CID247020
KEGG IDC05485
HMDB IDHMDB0004026
CHEBI ID28043
InChIKeyMOIQRAOBRXUWGN-WPWXJNKXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
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SMILES
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1([C@]3(CC[C@@H]1C(=O)CO)[H])C
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MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
343.51Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.06Molar
Refractivity
94.29