Structure database (LMSD)

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LM IDLMFA03120007
Common Name20-acetoxy-clavulone III
Systematic Namemethyl 4R,12S,20-triacetoxy-9-oxo-5E,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms-
Exact Mass
504.2359 (neutral)    Calculate m/z:
FormulaC27H36O9
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8007
PubChem CID5283221
InChIKeyLHIPZWGSDUHLAW-KAJQFPCGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27
)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,
19H2,1-4H3/b9-7-,12-11+,24-13+/t23-,27-/m0/s1
SMILES[C@]1(OC(=O)C)(C/C=C\CCCCCOC(=O)C)C=CC(=O)/C/1=C\C=C\[C@H](OC(C)=O)CCC(OC)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings1Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
518.65Topological Polar
Surface Area
122.27Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP4.72Molar
Refractivity
133.04