Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010015
Common NameCholestenone
Systematic Namecholest-4-en-3-one
SynonymsCholestenone (δ 4)
Exact Mass
384.3392 (neutral)    Calculate m/z:
FormulaC27H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O
LIPIDBANK IDSST9045
PubChem CID91477
KEGG IDC00599
HMDB IDHMDB0000921
CHEBI ID16175
SWISSLIPIDS IDSLM:000000290
InChIKeyNYOXRYYXRWJDKP-GYKMGIIDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
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SMILES
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
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MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
429.73Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP7.60Molar
Refractivity
118.05