Mrv1533007131517162D 68 70 0 0 1 0 999 V2000 3.7183 10.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 11.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 11.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 12.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 15.2959 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 15.2959 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.3312 9.3648 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.4353 10.5910 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 14.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 15.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 13.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 15.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6143 9.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1533 7.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2882 7.2482 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 2 0 0 0 0 13 12 1 0 0 0 0 15 14 1 0 0 0 0 20 16 1 1 0 0 0 21 12 1 0 0 0 0 22 11 1 0 0 0 0 25 20 1 0 0 0 0 25 24 1 0 0 0 0 27 23 2 0 0 0 0 28 23 1 0 0 0 0 29 26 1 0 0 0 0 30 24 1 0 0 0 0 31 2 1 0 0 0 0 31 3 1 0 0 0 0 31 17 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 14 1 4 0 0 0 33 21 2 0 0 0 0 34 13 1 4 0 0 0 34 29 2 0 0 0 0 35 18 2 0 0 0 0 35 27 1 0 0 0 0 36 18 1 0 0 0 0 36 28 2 0 0 0 0 37 19 2 0 0 0 0 37 23 1 0 0 0 0 38 19 1 0 0 0 0 38 28 1 0 0 0 0 30 38 1 1 0 0 0 39 21 1 0 0 0 0 40 22 2 0 0 0 0 24 41 1 6 0 0 0 26 42 1 6 0 0 0 43 29 1 0 0 0 0 51 16 1 0 0 0 0 52 17 1 0 0 0 0 53 20 1 0 0 0 0 53 30 1 0 0 0 0 25 54 1 1 0 0 0 56 44 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 15 1 0 0 0 0 59 22 1 0 0 0 0 60 8 1 0 0 0 0 61 9 1 0 0 0 0 62 10 1 0 0 0 0 63 11 1 0 0 0 0 20 64 1 6 0 0 0 24 65 1 1 0 0 0 25 66 1 1 0 0 0 26 67 1 6 0 0 0 30 68 1 6 0 0 0 M CHG 4 39 -1 43 -1 44 -1 45 -1 M END > CHEM042431 > chemdb > [H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])C(=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)[C@]1([H])OP([O-])([O-])=O > InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 > FASAKYLWSRDQOH-IMVFQKDNSA-J > C31H46N7O17P3S > 913.72 > 913.190569537 > 19 > 105 > 83.84727181768108 > 0 > 5 > -4 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate > 2.02 > -0.6043306327085243 > -2.18 > 1 > 3 > -4 > 1.8950893629049332 > 0.8199657673797454 > 4.903279794517148 > 381.9300000000001 > 231.15240000000003 > 26 > 0 > 6.45e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate > 0 > trans-Δ2, cis-Δ4-decadienoyl-CoA $$$$