Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010059
Common Name4,6-cholestadienone
Systematic Namecholesta-4,6-dien-3-one
Synonyms-
Exact Mass
382.3236 (neutral)    Calculate m/z:
FormulaC27H42O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9044
PubChem CID3034666
HMDB IDHMDB0002394
InChIKeyXIWMRKFKSRYSIJ-GYKMGIIDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H42O/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/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,2
5+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]
3([H])C=CC2=CC(=O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
427.09Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP7.37Molar
Refractivity
117.96