Structure database (LMSD)

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LM IDLMFA03120039
Common Name10S,11R-epoxy-punaglandin 3
Systematic Namemethyl 5S,6S-diacetoxy-9-oxo-10S-chloro-10S,11R-epoxy-12S-hydroxy-7E,14Z,17Z-
prostatrienoate-cyclo[8,12R]
Synonyms-
Exact Mass
512.1813 (neutral)    Calculate m/z:
FormulaC25H33ClO9
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Epoxy fatty acids[FA0107], Halogenated fatty acids[FA0109]
LIPIDBANK IDXPR8027
PubChem CID5283254
InChIKeyZXSDFJZDMJBPKR-OHUDOUDKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H33ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34
-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h6-7,9-10,15,19-20,23,31H,5,8,11-14H2
,1-4H3/b7-6-,10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
SMILES[C@@]1(O)(C/C=C\C/C=C\CC)[C@H]2O[C@@]2(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@@H](OC(C)
=O)CCCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings2Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
492.18Topological Polar
Surface Area
128.73Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
9
 logP4.50Molar
Refractivity
128.84