Mrv0541 06091414012D          

 21 20  0  0  0  0            999 V2000
   18.1398   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8500   -3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4242   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9926   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2768   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5609   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8451   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2660   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135   -1.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1412   -1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  END
> <ID>
CHEBI:72625

> <NAME>
9-HOTrE

> <DEFINITION>
A hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent.

> <STAR>
3

> <SYNONYM>
9-hydroxy-10E,12Z,15Z-octadecatrienoic acid

> <IUPAC_NAME>
(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <FORMULA>
C18H30O3

> <MASS>
294.42900

> <MONOISOTOPIC_MASS>
294.21949

> <CHARGE>
0

> <SMILES>
CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+

> <INCHIKEY>
RIGGEAZDTKMXSI-CUHSZNQNSA-N

> <REAXYS_REGISTRY_NUMBER>
2285133

$$$$