Mrv1652305221921022D 74 76 0 0 1 0 999 V2000 -5.9226 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 11.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 11.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 11.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 11.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 12.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 13.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 14.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 15.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 15.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 16.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 16.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 23.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 23.3416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3668 17.9021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 22.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8068 24.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 24.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 4 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 4 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 4 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 4 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 30 26 1 1 0 0 0 31 22 1 0 0 0 0 32 21 1 0 0 0 0 35 30 1 0 0 0 0 35 34 1 0 0 0 0 37 33 2 0 0 0 0 38 33 1 0 0 0 0 39 36 1 0 0 0 0 40 34 1 0 0 0 0 41 2 1 0 0 0 0 41 3 1 0 0 0 0 41 27 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 24 1 4 0 0 0 43 31 2 0 0 0 0 44 23 1 4 0 0 0 44 39 2 0 0 0 0 45 28 2 0 0 0 0 45 37 1 0 0 0 0 46 28 1 0 0 0 0 46 38 2 0 0 0 0 47 29 2 0 0 0 0 47 33 1 0 0 0 0 48 29 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 1 0 0 0 49 31 1 0 0 0 0 50 32 2 0 0 0 0 51 34 1 0 0 0 0 36 52 1 6 0 0 0 53 39 1 0 0 0 0 61 26 1 0 0 0 0 62 27 1 0 0 0 0 63 30 1 0 0 0 0 63 40 1 0 0 0 0 35 64 1 6 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 64 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 61 1 0 0 0 0 67 65 1 0 0 0 0 68 59 1 0 0 0 0 68 60 2 0 0 0 0 68 62 1 0 0 0 0 68 65 1 0 0 0 0 69 25 1 0 0 0 0 69 32 1 0 0 0 0 30 70 1 6 0 0 0 71 34 1 0 0 0 0 35 72 1 6 0 0 0 36 73 1 6 0 0 0 40 74 1 6 0 0 0 M END > FDB023958 > foodb > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CCCC=CCC=CCC=CCC=CCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O > InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34?,35+,36+,40-/m1/s1 > JDEPVTUUCBFJIW-OPBWFHODSA-N > C41H66N7O17P3S > 1053.986 > 1053.344873947 > 19 > 135 > 103.5397350287537 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-5,8,11,14-tetraenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid > 3.64 > 1.1916170901657026 > -3.92 > 1 > 3 > -4 > 1.8865227230395245 > 0.8191643695579547 > 6.42245524396497 > 370.61000000000007 > 260.56170000000014 > 34 > 0 > 1.27e-01 g/l > (2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icosa-5,8,11,14-tetraenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid > 0 > FDB023958 > Arachidonyl-CoA $$$$