Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010010
Common Name5β,6β-epoxy-cholesterol
Systematic Name5β,6β-epoxy-cholestan-3β-ol
Synonyms5β,6β-epoxy-cholestanol
Exact Mass
402.3498 (neutral)    Calculate m/z:
FormulaC27H46O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9036
PubChem CID108109
CHEBI ID28164
InChIKeyPRYIJAGAEJZDBO-DTLXENBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14
-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+
,24-,25-,26-,27-/m1/s1
SMILESCC(C)CCC[C@](C)([H])[C@]1([H])[C@]2(C)[C@@]([H])(CC1)[C@@]1(C[C@H]3O[C@@]43C[C@@
H](O)CC[C@]4(C)[C@@]1([H])CC2)[H]
MS Spectra-     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
431.44Topological Polar
Surface Area
32.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.46Molar
Refractivity
120.11