Mrv0541 10191209032D 109119 0 0 1 0 999 V2000 12.7074 -10.2359 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 11.8249 -9.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8249 -11.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6196 -9.4283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5997 -11.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1110 -16.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0124 -9.5279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9695 -8.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0124 -11.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9595 -11.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4451 -8.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4472 -9.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4551 -11.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4272 -11.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8838 -17.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6374 -17.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 -8.7851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2047 -9.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2317 -8.2068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7123 -8.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 -11.7763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2317 -12.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7123 -12.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1631 -8.2068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7762 -8.7503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7513 -10.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1730 -12.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7762 -11.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8787 -18.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5817 -16.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1110 -18.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7468 -8.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4190 -7.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2466 -7.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7074 -7.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7510 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -13.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8285 -14.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7074 -13.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1580 -7.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2259 -6.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6038 -8.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2578 -13.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5738 -11.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0802 -12.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5817 -18.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2847 -17.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -19.7191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3430 -8.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 -6.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 -12.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1784 -14.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8709 -6.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0027 -8.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0055 -13.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2847 -18.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9876 -16.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -18.9414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6948 -20.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5204 -8.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 -7.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5487 -6.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 -12.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9805 -13.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1735 -14.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8660 -6.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5889 -7.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8302 -8.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0854 -14.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9876 -18.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3360 -18.9314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6371 -18.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0867 -19.6991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8359 -5.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2666 -5.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 -15.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8764 -15.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2390 -7.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2488 -8.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4124 -14.7924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8430 -14.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 -18.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -19.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 -16.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 -17.8696 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0847 -20.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7178 -16.5784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7227 -17.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -17.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -18.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9850 -16.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4225 -10.6446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1004 -10.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6866 -11.4422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7984 -10.6745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5341 -11.4422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4125 -12.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5860 -10.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9380 -12.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2392 -10.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8802 -9.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9969 -10.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3189 -11.7463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7676 -9.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7697 -10.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1364 -12.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8693 -11.5668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4476 -10.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5450 -9.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 6 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 1 0 0 0 17 33 1 6 0 0 0 19 34 1 6 0 0 0 20 35 1 0 0 0 0 21 36 1 1 0 0 0 22 37 1 6 0 0 0 22 38 1 1 0 0 0 23 39 1 0 0 0 0 24 40 1 1 0 0 0 24 41 1 6 0 0 0 25 42 1 6 0 0 0 27 43 1 6 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 2 0 0 0 0 48 31 1 1 0 0 0 32 49 1 0 0 0 0 34 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 40 53 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 46 56 2 0 0 0 0 47 57 1 0 0 0 0 48 58 1 0 0 0 0 48 59 1 0 0 0 0 49 60 1 0 0 0 0 49 61 2 0 0 0 0 50 62 1 0 0 0 0 51 63 1 0 0 0 0 51 64 2 0 0 0 0 52 65 1 0 0 0 0 53 66 1 0 0 0 0 53 67 2 0 0 0 0 54 68 1 0 0 0 0 55 69 1 0 0 0 0 56 70 1 0 0 0 0 58 71 1 0 0 0 0 58 72 1 1 0 0 0 73 59 1 0 0 0 0 62 74 1 0 0 0 0 62 75 2 0 0 0 0 65 76 1 0 0 0 0 65 77 2 0 0 0 0 68 78 1 0 0 0 0 68 79 2 0 0 0 0 69 80 1 0 0 0 0 69 81 2 0 0 0 0 71 82 1 1 0 0 0 73 83 1 6 0 0 0 76 84 1 0 0 0 0 82 85 1 0 0 0 0 83 86 1 0 0 0 0 84 87 1 0 0 0 0 85 88 1 0 0 0 0 85 89 1 0 0 0 0 85 90 2 0 0 0 0 87 91 1 6 0 0 0 7 9 1 0 0 0 0 11 20 2 0 0 0 0 13 23 1 0 0 0 0 14 26 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 47 56 1 0 0 0 0 71 73 1 0 0 0 0 87 88 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 93 95 1 0 0 0 0 94 96 1 0 0 0 0 94 97 1 6 0 0 0 95 98 1 1 0 0 0 96 99 1 6 0 0 0 98100 1 0 0 0 0 98101 1 0 0 0 0 100102 2 0 0 0 0 100103 1 0 0 0 0 101104 2 0 0 0 0 102105 1 0 0 0 0 103106 2 0 0 0 0 105107 2 0 0 0 0 105108 1 0 0 0 0 95 96 1 0 0 0 0 102104 1 0 0 0 0 106107 1 0 0 0 0 92109 1 1 0 0 0 1109 1 0 0 0 0 M CHG 1 1 1 M END > M2MDB000439 > M2MDB > OC[C@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(=O)O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)N1C=NC2=C1C=C(C)C(C)=C2 > InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 > ZIHHMGTYZOSFRC-QRVZQHAISA-M > C72H101CoN18O17P > 1580.5897 > 1579.666170602 > 24 > 160.64503815944764 > 0 > 13 > 1 > 0 > {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-[({[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium > 2.10 > -5.932832319681901 > -4.80 > 1 > 11 > 3 > 1.8167889718263273 > 8.759777370889083 > 570.5400000000001 > 392.4377000000002 > 30 > 0 > 2.56e-02 g/l > {[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-({[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium > 0 > ECMDB02086 > Adenosylcobalamin $$$$