Ketcher 07102320382D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
   -0.7469    5.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    5.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    7.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    5.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    5.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    4.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    4.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  2  0     0  0
  1  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
M  END
> <ID>
CHEBI:195343

> <NAME>
Dinheic acid

> <DEFINITION>
An unsaturated fatty acid found in vernix caseosa.

> <STAR>
2

> <SYNONYM>
FA 18:3n-3,10,13; 5Z,8Z,15Z-octadecatrienoic acid

> <FORMULA>
C18H30O2

> <MASS>
278.436

> <MONOISOTOPIC_MASS>
278.22458

> <CHARGE>
0

> <SMILES>
C(C(O)=O)CC/C=C\C/C=C\CCCCC/C=C\CC

> <INCHI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,10-11,13-14H,2,5-9,12,15-17H2,1H3,(H,19,20)/b4-3-,11-10-,14-13-

> <INCHIKEY>
VXFUDBKSJKGONG-CYMJPOPFSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01031363

$$$$