Marvin  10041315322D          

 24 24  0  0  1  0            999 V2000
    5.9666   -3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -3.6756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6331   -3.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1725   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3159   -2.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3159   -3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -3.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3159   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580   -3.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9185   -2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455   -2.5486    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
  2  4  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 22  1  0  0  0  0
 22  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 20 21  1  0  0  0  0
  5 23  1  1  0  0  0
  6 24  1  1  0  0  0
 22 24  1  1  0  0  0
M  END
> <ID>
CHEBI:75825

> <NAME>
(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid

> <DEFINITION>
A trienoic fatty acid consisting of (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid having additional (7R)-hydroxy- and (5S,6S)-epoxy groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:78735

> <IUPAC_NAME>
4-{(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid

> <FORMULA>
C20H32O4

> <MASS>
336.46570

> <MONOISOTOPIC_MASS>
336.23006

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC(O)=O

> <INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1

> <INCHIKEY>
RBULXUYPQCFJSA-CJSXLYMMSA-N

$$$$