Mrv1572004261608562D 73 72 0 0 1 0 999 V2000 13.0006 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -9.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -8.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7151 -6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -8.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7151 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 -6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2874 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2874 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7151 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5717 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 -2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8572 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 -3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1427 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 -5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 -7.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 -6.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 -8.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -6.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 -5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0019 -6.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 -5.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2874 -3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 -4.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 -2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 -3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7151 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 -2.9684 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 2 0 0 0 0 8 6 1 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 2 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 5 1 0 0 0 0 54 7 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 71 35 1 0 0 0 0 72 37 1 0 0 0 0 45 73 1 1 0 0 0 M END > CHEM037121 > 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])C\C([H])=C(/[H])CCC(=O)OC[C@]([H])(CO)OC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C47H72O5/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/h5,7,11-14,17-20,23-26,29-32,35,37,45,48H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t45-/m0/s1 > KDEYXPLTTWJJNN-UDPFUOMKSA-N > C47H72O5 > 717.088 > 716.537975418 > 3 > 124 > 86.8326676887217 > 0 > 1 > 0 > 0 > (2S)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 8.68 > 13.718701195333331 > -7.54 > 0 > 0 > 0 > 14.577784008950296 > -2.98347727448514 > 72.83 > 234.07690000000008 > 36 > 0 > 2.06e-05 g/l > (2S)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0) $$$$