Mrv1652305171800172D 114127 0 0 1 0 999 V2000 9.8447 -5.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2823 -5.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 -6.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6365 -7.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 -8.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2823 -9.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8447 -9.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7199 -6.5747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4073 -6.5747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4073 -8.2831 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7199 -8.2831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0116 -9.4705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0116 -10.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -10.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -11.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4404 -11.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6156 -5.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0116 -4.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -4.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -3.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0116 -5.3872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5531 -5.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -9.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6156 -8.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 -10.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 -10.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -11.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -11.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5324 -8.8872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7074 -5.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 -5.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 -5.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 -4.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -4.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5434 -2.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1156 -5.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5324 -5.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9073 -6.7205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4699 -8.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 -8.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 -8.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 -9.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1156 -9.4705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0823 -6.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -4.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -10.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0281 -9.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4406 -8.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -4.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 -5.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -8.1372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0823 -8.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4406 -5.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0906 -5.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8531 -6.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6781 -6.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5722 -7.4326 0.0000 Co 0 6 0 0 0 0 0 0 0 0 0 0 7.7074 -4.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1145 -2.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4406 -4.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0906 -7.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0116 -11.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 -7.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -11.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -12.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -14.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -13.1836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2588 -12.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2695 -7.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9934 -8.7196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6504 -8.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2541 -9.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3317 -8.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0755 -9.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0949 -8.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4668 -10.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7328 -8.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3801 -7.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4670 -8.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8101 -9.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2450 -7.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2113 -8.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6024 -10.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3128 -9.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8731 -8.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8416 -10.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -14.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4022 -14.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -14.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 -14.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -15.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -15.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6562 -14.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 -14.4211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0381 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6256 -15.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4506 -15.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7056 -14.4211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2131 -15.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8631 -15.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4200 -14.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0875 -14.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7548 -14.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 -13.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6750 -13.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1737 -15.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9274 -15.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5949 -15.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5085 -14.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2230 -13.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -16.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9013 -13.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3303 -13.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 23 1 0 0 0 0 7 23 2 0 0 0 0 12 6 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 44 7 1 0 0 0 0 5 10 1 0 0 0 0 24 12 1 0 0 0 0 5 24 1 0 0 0 0 4 5 2 0 0 0 0 3 4 1 0 0 0 0 9 3 2 0 0 0 0 17 3 1 0 0 0 0 2 9 1 0 0 0 0 21 17 1 0 0 0 0 21 2 1 0 0 0 0 22 2 2 0 0 0 0 1 22 1 0 0 0 0 8 1 2 0 0 0 0 37 1 1 0 0 0 0 39 8 1 0 0 0 0 38 39 1 0 0 0 0 37 38 1 0 0 0 0 11 52 1 0 0 0 0 29 52 1 0 0 0 0 29 44 1 0 0 0 0 52 39 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 63 1 0 0 0 0 17 54 1 6 0 0 0 21 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 61 1 0 0 0 0 44 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 65 1 0 0 0 0 27 28 2 0 0 0 0 29 42 1 1 0 0 0 38 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 37 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 41 42 1 0 0 0 0 64 41 1 0 0 0 0 41 40 2 0 0 0 0 52 53 1 1 0 0 0 54 56 1 0 0 0 0 57 55 2 0 0 0 0 56 57 1 0 0 0 0 57 62 1 0 0 0 0 11 58 1 0 0 0 0 65 66 1 0 0 0 0 66 68 1 0 0 0 0 68 67 1 0 0 0 0 68 69 1 6 0 0 0 44 43 1 1 0 0 0 39 45 1 6 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 21 50 1 6 0 0 0 38 51 1 6 0 0 0 8 58 1 0 0 0 0 9 58 1 0 0 0 0 10 58 1 0 0 0 0 71 70 1 1 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 1 1 0 0 0 75 77 1 6 0 0 0 76 78 1 0 0 0 0 76 79 1 0 0 0 0 78 80 2 0 0 0 0 78 81 1 0 0 0 0 79 82 2 0 0 0 0 80 83 1 0 0 0 0 81 84 2 0 0 0 0 83 85 2 0 0 0 0 83 86 1 0 0 0 0 74 75 1 0 0 0 0 80 82 1 0 0 0 0 84 85 1 0 0 0 0 73 87 1 6 0 0 0 70 58 1 0 0 0 0 67 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 88 92 2 0 0 0 0 90 93 2 0 0 0 0 91 94 1 0 0 0 0 95 94 1 1 0 0 0 96 95 1 0 0 0 0 95 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 96 99 1 0 0 0 0 97100 1 6 0 0 0 98101 1 6 0 0 0 99102 1 1 0 0 0 106102 1 0 0 0 0 103102 1 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 103107 1 0 0 0 0 104103 2 0 0 0 0 104110 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 108112 1 0 0 0 0 88113 1 0 0 0 0 90114 1 0 0 0 0 M CHG 4 8 1 9 1 10 1 58 -2 M END > M2MDB000826 > M2MDB > [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O > InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 > IQTYKHRKNGVJEO-RRMAJTJESA-M > C68H97CoN21O21P2 > 1665.5066 > 1664.597512489 > 26 > 210 > 161.78251067002685 > 0 > 16 > 1 > 0 > (3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide > 0.07 > -16.164721274338273 > -4.74 > 1 > 14 > -1 > 3.1826095365685085 > 1.8475458375509692 > 4.00801658693387 > 656.5 > 401.91350000000006 > 31 > 0 > 3.33e-02 g/l > (3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide > 0 > ECMDB12185 > Adenosylcobinamide-GDP $$$$