Mrv1533007131517162D 66 68 0 0 1 0 999 V2000 -1.1879 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2121 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5621 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5305 25.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3871 22.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7018 28.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0612 28.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2450 26.2880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8147 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3670 29.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5507 26.5655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9987 25.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3871 20.5130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1206 29.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2807 28.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1382 27.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3871 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2069 30.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 20.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9582 20.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7881 28.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9482 27.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6133 29.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4737 28.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8147 19.2755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2424 21.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3712 26.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 20.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 19.2755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0051 25.2065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.1091 23.9803 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.9440 24.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2285 23.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4035 25.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9266 23.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2766 23.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5305 25.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 22.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3312 27.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1702 25.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 24.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5571 24.5934 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8160 24.6380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 23.4005 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 20.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 21.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 19.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2882 25.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8463 25.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8271 26.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 20.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9621 27.3231 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 1 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 10 1 0 0 0 0 61 11 1 0 0 0 0 20 62 1 6 0 0 0 24 63 1 1 0 0 0 25 64 1 1 0 0 0 26 65 1 6 0 0 0 30 66 1 6 0 0 0 M CHG 4 39 -1 43 -1 44 -1 45 -1 M END > CHEM042432 > chemdb > [H]\C(CCCCCCC)=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/C31H52N7O17P3S/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/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1 > MGNBGCRQQFMNBM-YJHHLLFWSA-J > C31H48N7O17P3S > 915.74 > 915.206219601 > 19 > 107 > 85.59559268155877 > 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)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate > 1.99 > -2.600989519677894 > -2.17 > 1 > 3 > -4 > 1.8896342747149424 > 0.8194563938669224 > 6.426978816180786 > 381.9300000000001 > 230.03580000000002 > 27 > 0 > 6.63e+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)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate > 0 > trans-Δ2-decenoyl-CoA $$$$