Structure database (LMSD)

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LM IDLMFA03120032
Common Name12R-acetoxy-punaglandin 3
Systematic Namemethyl 5S,6S,12R-triacetoxy-9-oxo-10-chloro-7E,10E,14Z,17Z-prostatetraenoate-
cyclo[8,12R]
Synonyms-
Exact Mass
538.1970 (neutral)    Calculate m/z:
FormulaC27H35ClO9
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 IDXPR8020
PubChem CID5283247
InChIKeyOPEISPBBJXUHDT-WHRWPGLXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H35ClO9/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/h7-8,10-11,16-17,23-24H,6,9,12-15H
2,1-5H3/b8-7-,11-10-,21-16-/t23-,24-,27+/m0/s1
SMILES[C@@]1(OC(C)=O)(C/C=C\C/C=C\CC)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@@H](OC(C)=O)C
CCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings1Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
533.86Topological Polar
Surface Area
122.27Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP5.29Molar
Refractivity
137.84