Ketcher 04161816292D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
   11.2305   -4.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4985   -4.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665   -4.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4985   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0966   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9625   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5606   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4266   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4266   -1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2925   -2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
M  END
> <ID>
CHEBI:136918

> <NAME>
(2E,4E,6E,8E,10E)-octadecapentaenoic acid

> <DEFINITION>
A polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer).

> <STAR>
3

> <SYNONYM>
all-trans-octadeca-2,4,6,8,10-pentaenoic acid

> <IUPAC_NAME>
(2E,4E,6E,8E,10E)-octadeca-2,4,6,8,10-pentaenoic acid

> <FORMULA>
C18H26O2

> <MASS>
274.399

> <MONOISOTOPIC_MASS>
274.19328

> <CHARGE>
0

> <SMILES>
CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O

> <INCHI>
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-17H,2-7H2,1H3,(H,19,20)/b9-8+,11-10+,13-12+,15-14+,17-16+

> <INCHIKEY>
DESQXKZEZABPBW-YUKCMHQISA-N

> <REAXYS_REGISTRY_NUMBER>
30102761

$$$$