Marvin  02261315262D          

 19 18  0  0  1  0            999 V2000
   15.3747   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0892   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8037   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2327   -3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8353   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1209   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4064   -2.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6919   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1526   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7237   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4064   -2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 10 19  1  1  0  0  0
M  END
> <ID>
CHEBI:72605

> <NAME>
tetranor-12R-HETE

> <DEFINITION>
A polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent.

> <STAR>
3

> <IUPAC_NAME>
(4Z,6E,8R,10Z)-8-hydroxyhexadeca-4,6,10-trienoic acid

> <FORMULA>
C16H26O3

> <MASS>
266.37580

> <MONOISOTOPIC_MASS>
266.18819

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C/CCC(O)=O

> <INCHI>
InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1

> <INCHIKEY>
KBOVKDIBOBQLRS-QCNAHCIUSA-N

> <REAXYS_REGISTRY_NUMBER>
4312446

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01050143

$$$$