Ketcher 03032315312D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
   18.4890   -6.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6235   -4.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5662   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1621   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8929   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7580   -6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6235   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -6.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0     0  0
  2 14  2  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 12 15  1  0     0  0
M  END
> <ID>
CHEBI:194454

> <NAME>
(10E)-octadecenoic acid

> <DEFINITION>
An octadecenoic acid with a trans-double bond at position C-10.

> <STAR>
3

> <SYNONYM>
trans-10-octadecenoic acid; isooleic acid; 10E-octadecenoic acid; (E)-octadec-10-enoic acid; (E)-10-octadecenoic acid; (10E)-10-octadecenoic acid

> <IUPAC_NAME>
(10E)-octadec-10-enoic acid

> <FORMULA>
C18H34O2

> <MASS>
282.468

> <MONOISOTOPIC_MASS>
282.25588

> <CHARGE>
0

> <SMILES>
CCCCCCC\C=C\CCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+

> <INCHIKEY>
QXJSBBXBKPUZAA-CMDGGOBGSA-N

> <CAS_REGISTRY_NUMBER>
5684-82-2

> <KNAPSACK_ACCESSION>
C00050972

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030075

> <PUBMED_CITATION>
17182803; 22859752; 4639818; 5492948

$$$$