Mrv0541 02231219502D 59 61 0 0 1 0 999 V2000 25.5243 -9.2195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2472 -8.8882 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8216 -9.9109 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2429 -9.7641 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.7304 -11.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6942 -9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6367 -10.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1532 -10.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8003 -8.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6351 -8.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4898 -9.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8594 -9.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9960 -10.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3053 -10.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3378 -9.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2553 -11.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5797 -9.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9060 -10.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7539 -8.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5967 -8.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3622 -10.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6891 -12.4044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6891 -13.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -12.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 -13.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -14.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5919 -10.1440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4346 -9.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9477 -10.2853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4617 -10.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7318 -10.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9454 -11.6202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4002 -10.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9085 -12.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1706 -13.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9085 -13.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4174 -9.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -13.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1705 -10.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6643 -9.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7543 -9.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0805 -10.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 -12.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8387 -9.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2601 -9.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0132 -9.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5415 -9.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7884 -8.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2098 -8.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1201 -9.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6815 -9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9628 -8.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 -8.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6312 -8.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1029 -9.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6987 -9.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8560 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9456 -9.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2774 -9.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 59 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 51 2 0 0 0 0 21 59 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 38 1 0 0 0 0 25 43 2 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 51 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 53 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 M END > FDB023267 > foodb > CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > 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)/b11-10+/t20-,24-,25-,26?,30-/m1/s1 > MGNBGCRQQFMNBM-VHTAIFHGSA-N > C31H52N7O17P3S > 919.768 > 919.235323499 > 17 > 87.07527211141952 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 0.92 > -2.9315375449663548 > -2.53 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 210.13520000000008 > 27 > 0 > 2.71e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB023267 > Decenoyl-CoA $$$$