Ketcher 01152010432D 1   1.00000     0.00000     0

 19 18  0     0  0            999 V2000
   17.5330  -38.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5330  -39.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669  -38.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669  -40.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8008  -38.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8008  -39.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347  -38.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0687  -38.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9348  -40.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0687  -39.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2027  -38.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3367  -38.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028  -40.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369  -39.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3959  -38.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651  -38.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3898  -37.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3990  -40.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651  -39.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 14 13  1  0     0  0
  1 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
  2 18  1  0     0  0
 18 19  1  0     0  0
M  END
> <ID>
CHEBI:79000

> <NAME>
(2E)-2-heptadecenoic acid

> <DEFINITION>
A heptadecenoic acid in which the olefinic double bond is at the 2-3 position.

> <STAR>
3

> <SYNONYM>
trans-heptadec-2-enoic acid; trans-2-heptadecenoic acid; (E)-heptadec-2-enoic acid; (E)-2-heptadecenoic acid

> <IUPAC_NAME>
(2E)-heptadec-2-enoic acid

> <FORMULA>
C17H32O2

> <MASS>
268.441

> <MONOISOTOPIC_MASS>
268.24023

> <CHARGE>
0

> <SMILES>
C(=C/CCCCCCCCCCCCCC)\C(O)=O

> <INCHI>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/b16-15+

> <INCHIKEY>
GEHPRJRWZDWFBJ-FOCLMDBBSA-N

> <CAS_REGISTRY_NUMBER>
26265-99-6

> <REAXYS_REGISTRY_NUMBER>
1781110

> <CHEMIDPLUS>
26265-99-6

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030059

$$$$