Structure database (LMSD)

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LM IDLMFA08010013
Common NameCerulenin
Systematic Namecis-2-epoxy-4-oxo-7E,10E-dodecadienamide
Synonyms-
Exact Mass
223.1208 (neutral)    Calculate m/z:
FormulaC12H17NO3
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassPrimary amides [FA0801]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Amino fatty acids[FA0110], Epoxy fatty acids[FA0107]
PubChem CID5352018
InChIKeyGVEZIHKRYBHEFX-ZIMISOLQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,
7-8H2,1H3,(H2,13,15)/b3-2+,6-5+
SMILESC(C1OC1C(=O)CC/C=C/C/C=C/C)(=O)N
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
230.61Topological Polar
Surface Area
72.69Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP1.68Molar
Refractivity
61.69