Structure database (LMSD)

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LM IDLMFA03120034
Common Name12R-acetoxy-punaglandin 4
Systematic Namemethyl 5S,6S,12R-triacetoxy-9-oxo-10-chloro-7E,10E,14Z-prostatrienoate-cyclo[8,
12R]
Synonyms-
Exact Mass
540.2126 (neutral)    Calculate m/z:
FormulaC27H37ClO9
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Halogenated fatty acids[FA0109], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8022
PubChem CID5283249
InChIKeyANXQDHSEXVYWJM-KUSXHKPHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H37ClO9/c1-6-7-8-9-10-11-15-27(37-20(4)31)17-22(28)26(33)21(27)16-24
(36-19(3)30)23(35-18(2)29)13-12-14-25(32)34-5/h10-11,16-17,23-24H,6-9,12-15H2,1-
5H3/b11-10-,21-16-/t23-,24-,27+/m0/s1
SMILES[C@@]1(OC(C)=O)(C/C=C\CCCCC)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@@H](OC(C)=O)CCCC
(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings1Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
536.50Topological Polar
Surface Area
122.27Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP5.51Molar
Refractivity
137.93