Mrv1652305171817362D 87 97 0 0 0 0 999 V2000 -0.7084 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.8579 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8542 0.8579 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8542 -0.8505 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -2.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4584 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4584 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 2.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8458 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 2.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 4.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 4.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 2.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0208 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6458 0.7121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0833 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -2.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4708 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.7046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4708 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 4.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -4.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -4.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -6.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -5.7510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2943 -5.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Co 0 6 0 0 0 0 0 0 0 0 0 0 2.7733 9.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 9.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 8.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 7.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 8.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 8.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 7.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 6.4716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3963 5.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 5.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1663 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 5.2020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9611 4.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 5.9866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5158 6.2416 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 62 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 60 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 64 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 58 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 59 1 0 0 0 0 41 42 1 0 0 0 0 63 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 61 1 0 0 0 0 11 69 1 0 0 0 0 64 65 1 0 0 0 0 65 67 1 0 0 0 0 67 66 1 0 0 0 0 67 68 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 69 83 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 76 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 79 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 80 86 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 1 0 0 0 82 84 1 0 0 0 0 84 85 1 6 0 0 0 84 86 1 0 0 0 0 86 87 1 6 0 0 0 8 69 1 0 0 0 0 9 69 1 0 0 0 0 10 69 1 0 0 0 0 M CHG 4 8 1 9 1 10 1 69 -2 M END > M2MDB000706 > M2MDB > [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)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/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)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;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);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 > KQXSPGAEBZWHMC-QMUWONGRSA-M > C58H84CoN16O11 > 1240.3214 > 1239.583747804 > 16 > 170 > 127.45400840295335 > 0 > 11 > 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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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 > -0.28 > -14.389522574415233 > -5.33 > 1 > 11 > 1 > 14.008635728974603 > 12.488425431090196 > 3.9213239952354977 > 439.45 > 319.3256000000001 > 23 > 0 > 6.44e-03 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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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 > ECMDB06903 > Adenosyl cobinamide $$$$