Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01080044
Common NameS-Antazirine
Systematic Namemethyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate
Synonyms-
Exact Mass
433.0252 (neutral)    Calculate m/z:
FormulaC17H25Br2NO2
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID6444313
InChIKeyKUIICVNFNJTIGS-TYZQSYOASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)
19/h10,12-13,16H,2-9,11H2,1H3/b12-10+/t16-/m0/s1
SMILESBr/C(/Br)=C/CCCCCCCCC/C=C/C1[C@@]([H])(C(OC)=O)N=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
346.88Topological Polar
Surface Area
38.66Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP5.97Molar
Refractivity
100.38