5312634
  CDK     1203211124

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0 
  2 16  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 10  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 17  3  0  0  0  0 
M  END
> <ID>
CHEBI:186926

> <NAME>
10-hexadecynoic acid

> <STAR>
2

> <IUPAC_NAME>
hexadec-10-ynoic acid

> <FORMULA>
C16H28O2

> <MASS>
252.398

> <MONOISOTOPIC_MASS>
252.20893

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCCCCCC#CCCCCC

> <INCHI>
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,8-15H2,1H3,(H,17,18)

> <INCHIKEY>
RRBRZNZKFJVWNW-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030497

$$$$