Structure database (LMSD)

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LM IDLMFA03120042
Common Name12S-acetoxy-punaglandin 5
Systematic Namemethyl 5S,6S,12S-triacetoxy-9-oxo-10-chloro-10E,14Z,17Z-prostatrienoate-
cyclo[8R,12S]
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 IDXPR8030
PubChem CID5283257
InChIKeyFENNCULYSXFRFR-NMJPUUGUSA-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/h7-8,10-11,17,21,23-24H,6,9,12-16H
2,1-5H3/b8-7-,11-10-/t21-,23-,24-,27+/m0/s1
SMILES[C@@]1(OC(C)=O)(C/C=C\C/C=C\CC)C=C(Cl)C(=O)[C@@H]1C[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
 logP5.37Molar
Refractivity
137.86