Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010011
Common Name5,6α-epoxy-cholesterol
Systematic Name5α,6α-epoxy-5α-cholestan-3β-ol
Synonyms5,6α-epoxy-cholestanol
Exact Mass
402.3498 (neutral)    Calculate m/z:
FormulaC27H46O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9035
PubChem CID227037
CHEBI ID49305
CAYMAN ID25539
InChIKeyPRYIJAGAEJZDBO-ZEQHCUNVSA-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
SMILES[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](
C)([H])CCCC(C)C)CC[C@@]21[H])[H]
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