Structure database (LMSD)

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LM IDLMST01030133
Common Name6-oxocampestanol
Systematic Name6-oxo-campestan-3β-ol
Synonyms-
Exact Mass
416.3654 (neutral)    Calculate m/z:
FormulaC28H48O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID16061347
CHEBI ID20747
InChIKeyNBJZGNFIZZWBOJ-JSHJXQBASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1
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SMILES
[C@]12(CC(=O)[C@@]3([H])C[C@@H](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 Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
458.46Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.18Molar
Refractivity
124.53