Structure database (LMSD)

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LM IDLMFA03120031
Common Namepunaglandin 3
Systematic Namemethyl 5S,6S-diacetoxy-9-oxo-10-chloro-12R-hydroxy-7E,10E,14Z,17Z-
prostatetraenoate-cyclo[8,12R]
Synonyms-
Exact Mass
496.1864 (neutral)    Calculate m/z:
FormulaC25H33ClO8
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Halogenated fatty acids[FA0109], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8019
PubChem CID5283246
InChIKeyDWJPUNIYVACWRP-FNUSQCTKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H33ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)
28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,15-16,21-22,31H,5,8,11-14H2,1-4H3
/b7-6-,10-9-,19-15-/t21-,22-,25+/m0/s1
SMILES[C@@]1(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)CCCC(=O
)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings1Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
493.11Topological Polar
Surface Area
116.20Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
8
 logP4.72Molar
Refractivity
128.29