5312547
  CDK     1209211503

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.0929    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9518    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3807    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3807    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2384   -2.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0 
  2 23  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 21  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:187962

> <NAME>
12Z-heneicosenoic acid

> <STAR>
2

> <IUPAC_NAME>
(Z)-henicos-12-enoic acid

> <FORMULA>
C21H40O2

> <MASS>
324.549

> <MONOISOTOPIC_MASS>
324.30283

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCCCCCCC/C=C\CCCCCCCC

> <INCHI>
InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/b10-9-

> <INCHIKEY>
VXCUECWODRDENC-KTKRTIGZSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030398

$$$$