23724727 -OEChem-04262402102D 52 51 0 1 0 0 0 0 0999 V2000 10.3312 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 11 1 1 6 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 13 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 23724727 > 1 > 345 > 4 > 2 > 14 > AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAIAAAAgAAAICAFAAAgBABIAAQAAQAAEgAAJAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid > (2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid > (2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid > (2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid > (2R,9Z,12Z,15Z)-2-(dioxidanyl)octadeca-9,12,15-trienoic acid > (2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid > InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-/t17-/m1/s1 > BFDKCISGMFXZOW-KITAFTRQSA-N > 5.2 > 310.21440943 > C18H30O4 > 310.4 > CCC=CCC=CCC=CCCCCCCC(C(=O)O)OO > CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)O)OO > 66.8 > 310.21440943 > 0 > 22 > 1 > 0 > 3 > 0 > 0 > 1 > -1 > 1 5 255 > 11 1 6 $$$$