Structure database (LMSD)

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LM IDLMFA03120022
Common Namepreclavulone lactone II
Systematic Name9-oxo-5E,10Z,14Z-prostatrienoic acid-1,4R-lactone-cyclo[8S,12R]
Synonyms-
Exact Mass
316.2038 (neutral)    Calculate m/z:
FormulaC20H28O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
LIPIDBANK IDXPR8041
PubChem CID5283238
InChIKeyIOEBLBXUQYAOAK-BYPXHCDTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-9-16-12-14-19(21)18(16)11-8-10-17-13-15-20(22)2
3-17/h6-8,10,12,14,16-18H,2-5,9,11,13,15H2,1H3/b7-6-,10-8+/t16-,17+,18+/m1/s1
SMILES[C@@H]1(C/C=C\CCCCC)C=CC(=O)[C@H]1C/C=C/[C@H]1CCC(=O)O1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
343.01Topological Polar
Surface Area
45.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP4.82Molar
Refractivity
92.41