Structure database (LMSD)

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LM IDLMST01010279
Common NameCholesterol-6α-hydroperoxide
Systematic Name3β-hydroxycholest-4-ene-6α-hydroperoxide
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:1;O3
PubChem CID14017143
CHEBI ID172969
InChIKeyZBPNFHYFNDMGAR-MEAJOKFQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25+,26-,27-/m1/s1
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SMILES
[C@]12(C[C@H](OO)C3=C[C@@H](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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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.60Molar
Refractivity
122.82