Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030174
Common Namepregnan-21-ol
Systematic Namepregnan-21-ol
SynonymsPregnan-21-ol; pregnan-21-ol
Exact Mass
304.2766 (neutral)    Calculate m/z:
FormulaC21H36O
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5460188
KEGG IDC00892
CHEBI ID15938
InChIKeyDBMUNIJZUYVPCQ-XFNFOBRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19
(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1
SMILES[C@@]12([H])CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CCO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
331.21Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.70Molar
Refractivity
92.03