Structure database (LMSD)

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LM IDLMST01030122
Common Name-
Systematic Namecampest-4-en-3-one
Synonyms-
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID11988279
KEGG IDC15785
HMDB IDHMDB12196
CHEBI ID18534
InChIKeyQQIOPZFVTIHASB-IMUDCKKOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1
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SMILES
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)C(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.03Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP7.84Molar
Refractivity
122.60