Ketcher 02131712192D 1 1.00000 0.00000 0 32 31 0 1 0 999 V2000 7.0982 -3.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8324 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9702 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8423 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5867 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4591 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2032 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2032 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0755 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9479 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8201 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6922 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6922 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5643 -2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8395 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7118 -4.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 -5.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7115 -6.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3313 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2035 -4.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2035 -5.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3314 -5.9098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0758 -5.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7565 -5.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0758 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 -7.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3314 -3.8955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8457 -7.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5777 -7.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 17 2 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 22 1 0 0 0 10 9 1 1 0 0 22 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 15 14 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 24 25 1 1 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 3 1 1 0 0 0 22 30 1 6 0 0 23 30 1 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 M END > CHEBI:134513 > 20-oxoleukotriene E4 > A leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde > 3 > 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenoic acid; 20-oxo-LTE4; 20-Oxo-leukotriene E4 > (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid > C23H35NO6S > 453.594 > 453.21851 > 0 > C(/C=C\CCCCC(=O)[H])\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O > InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 > DXFWBOQUFGDWDP-CMJQBAFXSA-N $$$$