Mrv1572004261608412D 71 70 0 0 1 0 999 V2000 -13.5237 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8092 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0947 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0947 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3802 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3802 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6658 0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9513 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 -0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5224 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5224 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0921 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6658 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3394 0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0947 0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9513 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 -1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 -0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 24 2 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 2 0 0 0 0 32 30 2 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 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 46 2 0 0 0 0 50 47 2 0 0 0 0 51 44 1 0 0 0 0 51 46 1 0 0 0 0 45 52 1 1 0 0 0 52 47 1 0 0 0 0 53 6 1 0 0 0 0 54 8 1 0 0 0 0 55 11 1 0 0 0 0 56 12 1 0 0 0 0 57 13 1 0 0 0 0 58 14 1 0 0 0 0 59 17 1 0 0 0 0 60 18 1 0 0 0 0 61 19 1 0 0 0 0 62 20 1 0 0 0 0 63 23 1 0 0 0 0 64 24 1 0 0 0 0 65 25 1 0 0 0 0 66 26 1 0 0 0 0 67 29 1 0 0 0 0 68 30 1 0 0 0 0 69 31 1 0 0 0 0 70 32 1 0 0 0 0 45 71 1 1 0 0 0 M END > CHEM037036 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C47H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-44H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t45-/m0/s1 > XQQKDKHTRQINKI-WGTHJODDSA-N > C47H74O5 > 719.104 > 718.553625483 > 3 > 126 > 88.42974514159211 > 0 > 1 > 0 > 0 > (2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropan-2-yl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate > 8.93 > 14.080622852 > -7.68 > 0 > 0 > 0 > 14.577784010572554 > -2.9834772737755655 > 72.83 > 232.96030000000007 > 37 > 0 > 1.50e-05 g/l > (2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropan-2-yl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate > 0 > DG(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) $$$$