Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010049
Common Name7-oxo-cholesterol
Systematic Name7-oxo-cholest-5-en-3β-ol
Synonyms7-keto-cholesterol; 7-kChol
Exact Mass
400.3341 (neutral)    Calculate m/z:
FormulaC27H44O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9034
PubChem CID91474
HMDB IDHMDB00501
SWISSLIPIDS IDSLM:000485714
CAYMAN ID16339
InChIKeyYIKKMWSQVKJCOP-ABXCMAEBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-1
1-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,2
3+,25+,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(=O)C=C2C[C@@H](O)C1
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
438.52Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.85Molar
Refractivity
119.95