Structure database (LMSD)

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LM IDLMST01010357
Common Name7-OOH-5,8-dien-3β-ol
Systematic Name7α-hydroperoxy-cholesta-5,8-dien-3β-ol
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID12000043
CHEBI ID172986
InChIKeyXBWZCSLUWJGSEA-WYSYMYBOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-22,24,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,24-,26+,27-/m1/s1
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SMILES
C12[C@H](OO)C=C3C[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.66Molar
Refractivity
122.87