Ketcher 02131716172D 1 1.00000 0.00000 0 44 43 0 1 0 999 V2000 9.8092 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8092 -5.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 -5.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4200 -5.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2903 -4.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2902 -5.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1605 -5.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -5.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 -5.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 -6.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -3.5190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8077 -1.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8077 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6781 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5483 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4185 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2887 -1.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2887 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1591 -2.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -4.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -6.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -7.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -8.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -8.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 -6.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0689 -7.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -7.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9391 -6.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -6.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -8.0410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8094 -7.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -5.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -7.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -2.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 1 1 0 0 2 9 1 0 0 0 9 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 6 5 2 0 0 0 6 7 1 0 0 0 9 10 2 0 0 0 1 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 26 1 0 0 0 26 19 1 0 0 0 19 18 1 6 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 24 23 2 0 0 0 24 25 1 0 0 0 12 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 26 11 1 1 0 0 36 35 1 0 0 0 37 35 1 0 0 0 38 36 1 0 0 0 39 37 1 0 0 0 37 40 1 6 0 0 8 38 1 0 0 0 38 41 2 0 0 0 42 39 2 0 0 0 43 39 1 0 0 0 12 44 2 0 0 0 M END > CHEBI:134518 > 11,12-dihydro-12-oxoleukotriene C4 > A leukotriene that is (5S,7E,9E,14Z)-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. > 3 > 12-oxo-c-LTB3; 12-keto-c-LTB3 > L-gamma-glutamyl-S-[(4S,5R,6E,8E,13Z)-1-carboxy-4-hydroxy-11-oxononadeca-6,8,13-trien-5-yl]-L-cysteinylglycine > C30H47N3O10S > 641.776 > 641.29822 > 0 > C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@H](O)CCCC(=O)O > InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t22-,23-,24+,25-/m0/s1 > ZFHPYBQKHVEFHO-JIFMIKMISA-N $$$$