Ketcher 06281616162D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
   14.1691  -10.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1691   -8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3030   -8.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3030   -9.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009  -10.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -9.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1274   -8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1274  -10.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009   -8.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -8.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5979  -10.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993  -10.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5979   -8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355   -9.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355   -8.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9020  -10.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684   -9.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684   -8.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9020   -8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9020   -7.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206   -7.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0     0  0
  1  4  1  0     0  0
 17  2  1  0     0  0
  2  3  1  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  5  9  2  0     0  0
 10 11  1  0     0  0
 12  4  1  0     0  0
 12 13  2  0     0  0
 14 11  1  0     0  0
  6 13  1  0     0  0
 14 15  2  0     0  0
 15  3  1  0     0  0
 18 16  1  0     0  0
 21 17  1  0     0  0
 18 19  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 10 23  1  6     0  0
 10  7  1  0     0  0
  7 23  1  6     0  0
M  END
> <ID>
CHEBI:132303

> <NAME>
(8R,9S)-EET

> <DEFINITION>
An 8,9-EET in which the epoxy moiety has 8R,9S-configuration.

> <STAR>
3

> <SYNONYM>
8R,9S-epoxy-5Z,11Z,14Z-eicosatrienoic acid; 8R,9S-EpETrE; 8R,9S-EET; 8(R),9(S)-EET; (8R,9S)-epoxy-(5Z,11Z,14Z)-icosatrienoic acid; (8R,9S)-epoxy-(5Z,11Z,14Z)-eicosatrienoic acid; (8R,9S)-EpETrE

> <IUPAC_NAME>
(5Z)-7-{(2R,3S)-3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid

> <FORMULA>
C20H32O3

> <MASS>
320.467

> <MONOISOTOPIC_MASS>
320.23514

> <CHARGE>
0

> <SMILES>
C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1

> <INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m0/s1

> <INCHIKEY>
DBWQSCSXHFNTMO-QJVNBQAESA-N

> <REAXYS_REGISTRY_NUMBER>
4697203

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03080018

> <PUBMED_CITATION>
15084647; 20972997; 22628547; 7840649; 9606961

$$$$