Mrv0541 01131513422D          

 27 26  0  0  0  0            999 V2000
    5.7659   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -4.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -4.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -5.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -7.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -7.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -6.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0527   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0541   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1976   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9120   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6265   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3410   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0554   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <ID>
CHEBI:84271

> <NAME>
allyl octadecyl oxalate

> <DEFINITION>
A  diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and  stearyl alcohol respectively. Metabolite observed in cancer metabolism.

> <STAR>
3

> <IUPAC_NAME>
octadecyl prop-2-en-1-yl ethanedioate

> <FORMULA>
C23H42O4

> <MASS>
382.57720

> <MONOISOTOPIC_MASS>
382.30831

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C

> <INCHI>
InChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-23(25)22(24)26-20-4-2/h4H,2-3,5-21H2,1H3

> <INCHIKEY>
JUETYCJINGVUAJ-UHFFFAOYSA-N

> <PUBMED_CITATION>
25518943

$$$$