131763552 CDK 0427212325 65 64 0 0 0 0 0 0 0 0999 V2000 9.9524 1.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 0.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -0.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0973 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8117 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3827 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5262 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6682 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2407 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9552 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9538 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6697 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2393 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3841 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5248 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0986 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8132 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0958 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5276 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2421 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -2.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -3.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -4.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 -4.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 5.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 -5.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -4.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 4.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 -5.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 6.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0958 -4.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -5.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 -5.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 4.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 26 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 46 2 0 0 0 0 41 47 2 0 0 0 0 42 44 1 0 0 0 0 42 48 1 0 0 0 0 43 45 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 54 62 2 0 0 0 0 55 63 2 0 0 0 0 58 64 2 0 0 0 0 59 65 2 0 0 0 0 60 62 1 0 0 0 0 60 64 1 0 0 0 0 61 63 1 0 0 0 0 61 65 1 0 0 0 0 M END > CHEBI:170401 > TG(18:3(6Z,9Z,12Z)/20:0/18:3(6Z,9Z,12Z)) > 2 > 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl icosanoate > C59H102O6 > 907.459 > 906.76764 > 0 > O(C(=O)CCCCCCCCCCCCCCCCCCC)C(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC > InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h17-18,20-21,26-27,30-31,36-37,39-40,56H,4-16,19,22-25,28-29,32-35,38,41-55H2,1-3H3/b20-17-,21-18-,30-26-,31-27-,39-36-,40-37- > BALRNONMWCYHCH-FBHWXLEPSA-N $$$$