Structure database (LMSD)

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LM IDLMFA03120052
Common NameEgregiachloride A
Systematic Name19,20-dinor-12R,13S-epoxy,16S-chloro-6Z,9Z-prostadienoic acid cyclo-[11S,15R]
Synonyms-
Exact Mass
326.1649 (neutral)    Calculate m/z:
FormulaC18H27ClO3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107], Halogenated fatty acids[FA0109]
PubChem CID44566926
InChIKeyBUSAMCWWFKPNGV-SOVGUPCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20
)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,1
6-,18+/m0/s1
SMILESC(/CCCCC(O)=O)=C/C/C=C\[C@@H]1[C@H]2O[C@H]2C[C@@]1([H])[C@@]([H])(Cl)CC
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 Atoms22Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
328.90Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.41Molar
Refractivity
90.73