Structure database (LMSD)

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LM IDLMFA03120026
Common Nameclavirin II
Systematic Name9-oxo-12S-acetoxy-2,3,4,5-tetranor-7E,10Z,14Z-prostatetrienaldehyde-cyclo[8,12]
Synonyms-
Exact Mass
290.1518 (neutral)    Calculate m/z:
FormulaC17H22O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8045
PubChem CID5283241
InChIKeyGQEGEZIKMJIZMB-HYNJITEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-1
0,12-13H,3-6,11H2,1-2H3/b8-7-,15-10-/t17-/m0/s1
SMILES[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C/C(=O)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
309.62Topological Polar
Surface Area
60.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP3.37Molar
Refractivity
81.20