Mrv0541 06171409542D          

 23 22  0  0  0  0            999 V2000
    5.8027    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.9747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2302    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  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  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <ID>
CHEBI:78040

> <NAME>
13(S)-HPODE methyl ester

> <DEFINITION>
A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol.

> <STAR>
3

> <SYNONYM>
methyl (9Z,11E,13S)-hydroperoxyoctadecadienoate; 1-O-methyl-(13S)-hydroperoxy-(9Z,11E)-octadecadienoate

> <IUPAC_NAME>
methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate

> <FORMULA>
C19H34O4

> <MASS>
326.47090

> <MONOISOTOPIC_MASS>
326.24571

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(=O)OC

> <INCHI>
InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1

> <INCHIKEY>
WWBBEXJQOOTEIL-QGWXGPBYSA-N

> <REAXYS_REGISTRY_NUMBER>
3555053

$$$$