Marvin 06071309312D 30 29 0 0 1 0 999 V2000 4.1419 -11.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -12.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -10.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 -10.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 -10.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 -10.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -10.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 -10.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -9.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -10.5477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8576 -10.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5722 -10.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2867 -10.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0011 -9.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0011 -10.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7156 -10.9601 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5684 -12.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -11.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9973 -12.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 -13.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -13.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4288 -10.9601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1433 -12.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1433 -13.0227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4289 -13.4353 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8579 -13.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4154 -13.1133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8579 -14.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 -14.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -11.7852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 10 9 1 1 0 0 0 22 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 15 14 2 0 0 0 0 15 16 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 21 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 3 1 1 0 0 0 0 22 30 1 6 0 0 0 23 30 1 0 0 0 0 M CHG 3 16 -1 25 1 27 -1 M END > CHEBI:57462 > leukotriene E4(1-) > The leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl α-amino group. > 3 > leukotriene E4 anion; leukotriene E(4) > S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium; (5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid > C23H36NO5S > 438.60100 > 438.23197 > -1 > CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O > InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 > OTZRAYGBFWZKMX-FRFVZSDQSA-M $$$$