Structure database (LMSD)

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LM IDLMFA03120054
Common NameEgregiachloride C
Systematic Name14R,15S-epoxy,18S-chloro-5Z,8Z,11Z-prostatrienoic acid cyclo-[13S,17R]
Synonyms-
Exact Mass
352.1805 (neutral)    Calculate m/z:
FormulaC20H29ClO3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107], Halogenated fatty acids[FA0109]
PubChem CID56935885
InChIKeyZPCHFWGBCMRNFG-LUZGOERCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13
-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10
-/t15-,16+,17-,18-,20+/m0/s1
SMILESC(CCC/C=C\C/C=C\C/C=C\[C@@H]1[C@H]2O[C@H]2C[C@@]1([H])[C@@]([H])(Cl)CC)(=O)O
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms24Rings2Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
360.86Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.97Molar
Refractivity
99.87