Mrv1652303302019462D 68 67 0 0 1 0 999 V2000 -14.2164 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5058 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 -20.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7913 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 -19.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0769 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 -18.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3624 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -18.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3586 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6479 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -17.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6441 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9335 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -17.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9296 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2190 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -16.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2151 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5045 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -16.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5007 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7900 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -15.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7862 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0717 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3611 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -14.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -14.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6428 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -13.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -12.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -11.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2164 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -10.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -6.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -8.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 -8.2717 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 1 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 24 1 0 0 0 0 28 25 1 0 0 0 0 29 26 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 27 2 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 32 35 1 4 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 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 55 52 1 0 0 0 0 58 56 1 0 0 0 0 58 57 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 61 55 1 0 0 0 0 62 59 2 0 0 0 0 63 60 2 0 0 0 0 64 61 2 0 0 0 0 65 56 1 0 0 0 0 65 59 1 0 0 0 0 66 57 1 0 0 0 0 66 60 1 0 0 0 0 58 67 1 1 0 0 0 67 61 1 0 0 0 0 58 68 1 1 0 0 0 M END > CDB000837 > CDB > [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,32,58H,4-26,28-31,33-57H2,1-3H3/t58-/m1/s1 > OWZMHFAFGQCCNI-QPUWJJAWSA-N > C61H116O6 > 945.5701 > 944.877191444 > 3 > 183 > 129.19933620355008 > 0 > 0 > 0 > 0 > (2S)-1-(icosanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl icosanoate > 10.71 > 23.007912677666667 > -7.93 > 0 > 0 > 0 > -6.565867985366684 > 78.9 > 288.41689999999994 > 59 > 0 > 1.12e-05 g/l > (2S)-1-(icosanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl icosanoate > 0 > CDB000837 > TG(18:1(9Z)/20:0/20:0)[iso3] $$$$