Mrv1572004261606332D 78 77 0 0 1 0 999 V2000 5.7750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0250 -7.1447 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 6.1875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 -6.4302 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 6.1875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -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 4.9500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -2.1434 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 3.7125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.4289 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 24 1 0 0 0 0 28 25 2 0 0 0 0 29 26 1 0 0 0 0 30 27 1 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 2 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 2 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 56 53 1 0 0 0 0 57 54 1 0 0 0 0 60 58 1 0 0 0 0 60 59 1 0 0 0 0 61 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 64 61 2 0 0 0 0 65 62 2 0 0 0 0 66 63 2 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 59 1 0 0 0 0 68 62 1 0 0 0 0 60 69 1 1 0 0 0 69 63 1 0 0 0 0 70 16 1 0 0 0 0 71 19 1 0 0 0 0 72 25 1 0 0 0 0 73 28 1 0 0 0 0 74 34 1 0 0 0 0 75 37 1 0 0 0 0 76 43 1 0 0 0 0 77 46 1 0 0 0 0 60 78 1 1 0 0 0 M END > CHEM035922 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,34,37,43,46,60H,4-15,17-18,20-24,26-27,29-33,35-36,38-42,44-45,47-59H2,1-3H3/b19-16+,28-25+,37-34+,46-43+/t60-/m0/s1 > PORGMKLTIBAGKT-KAYRXHMUSA-N > C63H114O6 > 967.599 > 966.861541391 > 3 > 183 > 128.80751400252473 > 0 > 0 > 0 > 0 > (2R)-2,3-bis(icosanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.88 > 22.811285037666668 > -8.22 > 0 > 0 > 0 > -6.56590758366778 > 78.9 > 300.9686999999999 > 58 > 0 > 5.80e-06 g/l > (2R)-2,3-bis(icosanoyloxy)propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(20:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso3] $$$$