Mrv0541 02231219572D 60 62 0 0 1 0 999 V2000 31.1303 -10.4390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.8488 -10.9836 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4275 -11.1304 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8531 -10.1077 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0957 -10.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6020 -11.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7591 -11.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3000 -10.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1857 -10.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9112 -11.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2409 -9.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4062 -9.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3896 -11.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8613 -12.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2424 -12.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3363 -12.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5119 -11.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9437 -10.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4652 -10.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9683 -11.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3599 -10.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2027 -9.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1979 -11.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0406 -11.0696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7998 -15.9379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2950 -13.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2950 -14.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0853 -14.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7998 -13.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0233 -11.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3048 -10.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5517 -10.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7764 -11.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3945 -9.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 -10.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2702 -10.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7089 -10.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8661 -10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0060 -11.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6192 -11.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9731 -10.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3602 -10.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6864 -11.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4669 -9.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1476 -10.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3097 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5512 -12.8398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3378 -11.7612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0674 -12.1714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5535 -11.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8834 -10.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4447 -11.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2875 -10.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7262 -10.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8110 -11.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7998 -15.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5143 -13.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5143 -14.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7764 -14.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0853 -13.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 51 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 6 36 1 0 0 0 0 7 39 1 0 0 0 0 50 8 1 6 0 0 0 13 31 1 0 0 0 0 33 14 1 6 0 0 0 49 15 1 6 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 51 2 0 0 0 0 21 52 2 0 0 0 0 22 53 2 0 0 0 0 23 38 1 0 0 0 0 23 52 1 0 0 0 0 24 37 1 0 0 0 0 24 53 1 0 0 0 0 25 56 1 0 0 0 0 47 26 1 1 0 0 0 26 57 1 0 0 0 0 26 59 1 0 0 0 0 27 58 1 0 0 0 0 27 59 2 0 0 0 0 28 56 1 0 0 0 0 28 60 2 0 0 0 0 29 57 2 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 32 44 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 34 54 1 0 0 0 0 35 37 1 0 0 0 0 38 40 1 0 0 0 0 48 39 1 1 0 0 0 40 53 1 0 0 0 0 41 54 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 50 1 0 0 0 0 54 55 2 0 0 0 0 56 58 2 0 0 0 0 57 58 1 0 0 0 0 M END > BMDB0004601 > bmdb > CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](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/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1 > LQMGDAUBYDSVAK-VEQIRKQXSA-N > C31H52N7O18P3S > 935.767 > 935.230238121 > 18 > 86.1415555972123 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.08 > -4.9578327699663545 > -2.40 > 1 > 3 > -4 > 1.8334045176178497 > 0.8252479627216065 > 4.946047024039826 > 383.85999999999984 > 210.20360000000005 > 25 > 0 > 3.72e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0004601 > 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioate; S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioic acid $$$$