Marvin  02241211512D          

 23 23  0  0  1  0            999 V2000
    8.6510   -2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4653   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673   -4.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4821   -3.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1966   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6257   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8937   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0548   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654   -2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711   -1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 14 18  1  1  0  0  0
 13 18  1  1  0  0  0
 19 20  1  0  0  0  0
  1 21  2  0  0  0  0
 21  2  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  2  0  0  0  0
M  END
> <ID>
CHEBI:63983

> <NAME>
eoxin A4

> <DEFINITION>
An oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid.

> <STAR>
3

> <SYNONYM>
EXA4; 14S,15S-epoxy-5Z,8Z,10E,12E-eicosatetraenoic acid; 14,15-Oxido-5,8,10,12-eicosatetraenoic acid; 14,15-LTA4; (2alpha(5Z,8Z,10E,12E),3beta)-13-(3-pentyloxiranyl)-5,8,10,12-tridecatetraenoic acid

> <IUPAC_NAME>
(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid

> <FORMULA>
C20H30O3

> <MASS>
318.45040

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1

> <INCHIKEY>
URDQSJSEGRMOIT-FDMWOPBLSA-N

> <CAS_REGISTRY_NUMBER>
81918-96-9

> <REAXYS_REGISTRY_NUMBER>
4530302

> <CHEMIDPLUS>
81918-96-9

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03020037

> <PUBMED_CITATION>
23242647

$$$$