Mrv1652310011601222D 82 84 0 0 1 0 999 V2000 -22.9158 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1810 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9158 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2014 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2014 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4869 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4869 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7724 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0579 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3409 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6264 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4843 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1988 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0554 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6277 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 -4.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -1.8098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7009 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0606 -5.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1975 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -2.5242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7685 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -6.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7698 -1.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9119 -1.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -5.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -4.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -4.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -3.2779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0554 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6277 -2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -1.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1975 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -0.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -2.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -0.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -0.1348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -1.1197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -1.1197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.9132 -1.5322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -22.2014 -0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7724 0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 -0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 -2.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -1.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 -0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -1.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -2.5674 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 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 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 6 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 6 0 0 0 49 31 1 0 0 0 0 50 32 2 0 0 0 0 34 51 1 1 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 64 35 1 0 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 70 8 1 0 0 0 0 71 9 1 0 0 0 0 72 11 1 0 0 0 0 73 12 1 0 0 0 0 74 14 1 0 0 0 0 75 15 1 0 0 0 0 76 17 1 0 0 0 0 77 18 1 0 0 0 0 30 78 1 1 0 0 0 34 79 1 6 0 0 0 80 35 1 0 0 0 0 36 81 1 6 0 0 0 40 82 1 1 0 0 0 M END > BMDB0006523 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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)C1([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)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35?,36+,40-/m1/s1 > JDEPVTUUCBFJIW-MTUFRFTBSA-N > C41H66N7O17P3S > 1053.99 > 1053.344875861 > 19 > 135 > 103.66141254560512 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,4R,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-[(5Z,8Z,11Z,14Z)-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,4R,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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid > 0 > BMDB0006523 > Arachidonyl-CoA > (5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA; (5Z,8Z,11Z,14Z)-Icosatetraenoyl-Coenzyme A; Arachidonoyl-CoA; Arachidonoyl-Coenzyme A; Arachidonyl-CoA; Arachidonyl-Coenzyme A $$$$