Mrv1652304052016272D 72 71 0 0 1 0 999 V2000 11.0143 6.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3156 12.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2968 8.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 7.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1219 11.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5488 8.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3739 11.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9944 7.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1802 10.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2464 6.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7357 7.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4322 10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6920 6.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2900 8.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2385 9.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8857 6.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0963 8.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7928 10.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6337 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6507 8.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5409 11.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4570 8.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0952 11.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0113 9.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8176 8.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3720 9.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1783 9.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8432 12.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7327 9.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5390 9.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0369 12.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8274 7.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0933 10.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7849 13.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5755 8.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8996 10.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9786 13.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7691 8.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4540 10.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4243 13.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5172 9.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2603 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 13.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7108 9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8146 11.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0636 12.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4589 10.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6210 11.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2573 12.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5943 11.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5360 12.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3423 11.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6526 10.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1753 11.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7029 12.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0982 9.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9233 12.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9549 11.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4006 10.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9816 11.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8966 12.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9440 5.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4905 9.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3314 5.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5991 10.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.9015 11.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.3976 13.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3393 14.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7266 14.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7879 11.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 2 0 0 0 0 19 16 1 0 0 0 0 20 17 2 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 25 2 0 0 0 0 31 29 1 0 0 0 0 32 31 1 0 0 0 0 33 30 1 0 0 0 0 34 21 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 36 2 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 47 1 0 0 0 0 51 48 1 0 0 0 0 54 52 1 0 0 0 0 54 53 1 0 0 0 0 55 49 1 0 0 0 0 56 50 1 0 0 0 0 57 51 1 0 0 0 0 58 55 2 0 0 0 0 59 56 2 0 0 0 0 60 57 2 0 0 0 0 61 52 1 0 0 0 0 61 55 1 0 0 0 0 62 53 1 0 0 0 0 62 56 1 0 0 0 0 54 63 1 1 0 0 0 63 57 1 0 0 0 0 64 15 1 0 0 0 0 65 17 1 0 0 0 0 66 18 1 0 0 0 0 67 20 1 0 0 0 0 68 25 1 0 0 0 0 69 30 1 0 0 0 0 70 36 1 0 0 0 0 71 39 1 0 0 0 0 54 72 1 1 0 0 0 M END > BMDB0100861 > bmdb > [H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,30,36,39,54H,4-14,16,19,21-24,26-29,31-35,37-38,40-53H2,1-3H3/b18-15-,20-17-,30-25-,39-36-/t54-/m1/s1 > OOXHPYMTHPKODA-FGMJLWFOSA-N > C57H102O6 > 883.437 > 882.767641004 > 3 > 165 > 116.80929941350242 > 0 > 0 > 0 > 0 > (2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate > 10.85 > 20.143873047666673 > -8.12 > 0 > 0 > 0 > -6.5658686010866605 > 78.9 > 273.36269999999996 > 52 > 0 > 6.69e-06 g/l > (2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate > 0 > BMDB0100861 > TG(22:0/18:3(6Z,9Z,12Z)/14:1(9Z)) $$$$