Mrv1652305161801212D 75 77 0 0 0 0 999 V2000 14.9789 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6934 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4078 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1223 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8368 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5513 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2657 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9802 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6947 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4091 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1236 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8381 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5526 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2670 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9815 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4104 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1249 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8394 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5539 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2683 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9828 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6973 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4117 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2644 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5500 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5500 -8.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8355 -7.1174 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1210 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6921 -7.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9776 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5487 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8342 -7.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -7.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -7.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -8.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5803 -8.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 -8.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -9.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -9.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -10.4174 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -10.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 -10.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -11.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 -11.6549 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -10.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -12.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 -12.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 -12.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -13.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -14.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -14.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -15.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -15.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -16.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -16.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -16.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -17.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -15.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -15.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -14.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -15.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -13.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -13.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -12.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -12.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -11.6104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -12.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9776 -6.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 -6.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 -10.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -11.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 4 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 4 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 55 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 68 53 1 0 0 0 0 65 56 1 0 0 0 0 65 59 1 0 0 0 0 72 32 1 0 0 0 0 73 36 1 0 0 0 0 74 70 1 0 0 0 0 75 70 1 0 0 0 0 M END > YMDB16300 > YMDB > CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62) > GGUUXBBWTGIIGE-UHFFFAOYSA-N > C47H84N7O17P3S > 1144.2 > 1143.485726441 > 19 > 159 > 122.51101877200824 > 0 > 9 > 0 > 0 > 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(hexacos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid > 5.11 > 5.537492261523094 > -4.67 > 1 > 3 > -4 > 1.8862538653223098 > 0.8191391536460024 > 6.412266322548324 > 370.6100000000001 > 284.79459999999995 > 43 > 0 > 2.47e-02 g/l > 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(hexacos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > YMDB16300 > (2E)-cerotenoyl-CoA $$$$