Mrv1652305171802542D 90100 0 0 1 0 999 V2000 13.9632 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4008 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3382 -8.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7550 -9.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3382 -9.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4008 -10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9632 -10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8383 -8.3535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.5258 -8.3535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.5258 -10.0619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.8383 -10.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1300 -11.2493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1300 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8445 -12.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8445 -13.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5589 -13.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7341 -7.7494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1300 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8445 -5.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8445 -5.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1300 -7.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6716 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6716 -11.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7341 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2345 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5202 -12.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5205 -13.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2352 -13.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6508 -10.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8258 -7.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4133 -7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5883 -7.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9480 -5.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9477 -5.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6619 -4.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2341 -7.1660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6508 -7.7494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0258 -8.4993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5883 -9.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4133 -9.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5196 -11.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2341 -11.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2008 -8.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6716 -6.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6716 -12.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1466 -11.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5591 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8445 -6.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0258 -9.9160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5591 -7.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2091 -7.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9716 -8.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7966 -8.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -6.3204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2330 -4.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5590 -6.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2091 -9.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1300 -13.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -9.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8062 -13.7249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8062 -14.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0918 -15.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0918 -14.9624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6954 -9.2114 0.0000 Co 0 6 0 0 0 0 0 0 0 0 0 0 17.4449 0.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6999 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5068 -0.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7618 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2097 -1.6015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4028 -1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1478 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3228 -0.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0679 -1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7353 -1.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7353 -2.7398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0679 -3.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3228 -4.0094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8379 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1478 -4.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6327 -4.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4028 -3.2248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1874 -2.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3773 -14.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6628 -15.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9484 -14.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6628 -14.9624 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9484 -15.3749 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 52 11 1 6 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 61 1 0 0 0 0 17 53 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 59 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 63 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 57 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 58 1 0 0 0 0 41 42 1 0 0 0 0 62 41 1 0 0 0 0 41 40 2 0 0 0 0 53 55 1 0 0 0 0 56 54 2 0 0 0 0 55 56 1 0 0 0 0 56 60 1 0 0 0 0 11 67 1 0 0 0 0 63 64 1 0 0 0 0 64 66 1 0 0 0 0 66 65 1 0 0 0 0 66 86 1 1 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 67 81 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 77 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 78 77 1 1 0 0 0 78 79 1 0 0 0 0 78 84 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 1 0 0 0 80 82 1 0 0 0 0 82 83 1 6 0 0 0 82 84 1 0 0 0 0 84 85 1 6 0 0 0 86 89 1 0 0 0 0 89 87 2 0 0 0 0 89 88 1 0 0 0 0 89 90 1 0 0 0 0 8 67 1 0 0 0 0 9 67 1 0 0 0 0 10 67 1 0 0 0 0 M CHG 4 8 1 9 1 10 1 67 -2 M END > M2MDB000825 > M2MDB > C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O > InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 > MQCMBMUJJHSGIF-QMUWONGRSA-M > C58H85CoN16O14P > 1320.3013 > 1319.550078214 > 18 > 175 > 131.82151896573185 > 0 > 12 > 1 > 0 > (3R,4S,5S,9S,10S,15S,19R,20R,21R)-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-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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 > -0.04 > -13.557087124790842 > -5.16 > 1 > 11 > -1 > 6.543522389323162 > 1.5135028502135377 > 3.9219785824274696 > 485.98 > 330.1985000000001 > 25 > 0 > 1.01e-02 g/l > (3R,4S,5S,9S,10S,15S,19R,20R,21R)-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-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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 > ECMDB12184 > Adenosyl cobinamide phosphate $$$$