Mrv1652304052011112D 71 70 0 0 1 0 999 V2000 34.2816 12.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8568 5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8242 5.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9157 13.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3142 6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4583 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0924 13.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7265 14.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5949 7.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2691 7.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9031 14.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4182 7.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4458 7.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5372 15.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8756 7.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0798 8.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9946 15.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6989 7.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2565 8.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8179 15.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1563 8.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8906 8.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2753 16.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9796 8.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9094 17.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4370 9.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0861 17.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6287 16.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2603 8.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8054 16.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7177 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 15.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5410 9.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5247 15.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0673 8.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9984 10.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0673 15.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7014 9.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8217 10.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2440 15.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8781 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2791 10.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7866 14.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5122 10.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1024 10.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9633 14.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6889 10.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5598 11.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5059 14.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 11.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3831 11.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6826 14.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3104 12.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1212 12.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9445 12.7681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4996 11.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8405 12.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2252 13.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0423 10.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4746 12.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5911 12.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1337 11.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6638 12.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4019 13.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7139 15.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 16.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0986 16.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3668 17.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4871 12.0815 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 1 0 0 0 0 19 16 2 0 0 0 0 20 17 1 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 21 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 25 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 31 28 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 24 1 0 0 0 0 38 35 1 0 0 0 0 39 36 1 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 52 49 1 0 0 0 0 53 50 1 0 0 0 0 54 51 1 0 0 0 0 57 55 1 0 0 0 0 57 56 1 0 0 0 0 58 52 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 61 58 2 0 0 0 0 62 59 2 0 0 0 0 63 60 2 0 0 0 0 64 55 1 0 0 0 0 64 58 1 0 0 0 0 65 56 1 0 0 0 0 65 59 1 0 0 0 0 57 66 1 6 0 0 0 66 60 1 0 0 0 0 67 16 1 0 0 0 0 68 19 1 0 0 0 0 69 25 1 0 0 0 0 70 27 1 0 0 0 0 57 71 1 6 0 0 0 M END > BMDB0098274 > bmdb > [H]C(CCCCC)=C([H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,57H,4-15,17-18,20-24,26,28-56H2,1-3H3/b19-16-,27-25-/t57-/m0/s1 > RWXRKOMDLJDKEA-UVWMBFROSA-N > C60H112O6 > 929.55 > 928.845891326 > 3 > 178 > 124.9535527179889 > 0 > 0 > 0 > 0 > (2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (13Z)-docosa-13,16-dienoate > 10.77 > 22.201422356000002 > -8.06 > 0 > 0 > 0 > -6.565867985366662 > 78.9 > 284.9325 > 57 > 0 > 8.09e-06 g/l > (2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (13Z)-docosa-13,16-dienoate > 0 > BMDB0098274 > TG(15:0/22:2(13Z,16Z)/20:0) $$$$