Structure database (LMSD)

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LM IDLMFA03120015
Common Nameclavulolactone I
Systematic Name9-oxo-12S-acetoxy-5Z,7E,10Z,14Z-prostatetraenoic acid-1,4R-lactone-cyclo[8,12]
Synonyms-
Exact Mass
372.1937 (neutral)    Calculate m/z:
FormulaC22H28O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
LIPIDBANK IDXPR8034
PubChem CID5283229
InChIKeyHSBZTFDKHKMFDC-KJXWGCRCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-1
2-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9-,19-11-/t18-,22
-/m0/s1
SMILES[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C/C=C\[C@H]1CCC(=O)O1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
389.91Topological Polar
Surface Area
71.74Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.71Molar
Refractivity
103.90