Mol:BMCCPPCB0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 109123 0 0 1 0 0 0 0 0999 V2000 -3.7785 -6.2029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0224 -5.4265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8361 -5.4161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0891 -6.1836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5385 -4.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -4.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -3.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -3.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -4.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -4.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 -6.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 2.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 2.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7612 2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6225 3.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 3.6186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 1.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9465 2.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2902 2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 0.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 1.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 3.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 1.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 2.8133 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 -0.8797 3.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 3.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 1.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 4.8421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2530 5.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.2726 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3284 0.7073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2420 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -1.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -1.7442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 -0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 0.6915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2763 1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 4.2616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0751 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 3.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 4.2972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3398 4.8409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0546 4.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 3.5189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7866 4.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 2.0043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3429 5.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 5.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 5.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 5.7410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 4.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 6.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 6.9145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 5.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 7.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 7.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 5.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -1.7814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 0.2934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -0.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 4.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 4.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 4.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 5.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 1.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 -2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -3.0612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4535 -3.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1874 -2.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 -4.3551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.9672 -3.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8288 -4.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -2.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 -4.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 -6.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -7.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 10 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 4 0 0 0 10 11 2 0 0 0 0 11106 1 0 0 0 0 106 12 2 0 0 0 0 12 13 1 0 0 0 0 13 10 1 0 0 0 0 4 16 1 4 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 19 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 19 1 0 0 0 0 19 23 1 4 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 28 23 1 0 0 0 0 28 17 1 4 0 0 0 22 34 1 4 0 0 0 70 71 1 0 0 0 0 53 43 1 0 0 0 0 71 72 1 0 0 0 0 43 56 1 0 0 0 0 71 73 2 0 0 0 0 98 55 1 0 0 0 0 68 74 1 0 0 0 0 67 42 1 4 0 0 0 74 75 1 0 0 0 0 40 41 1 0 0 0 0 74 76 2 0 0 0 0 49 50 1 0 0 0 0 41 77 1 0 0 0 0 38 57 1 0 0 0 0 77 78 1 0 0 0 0 57 52 1 0 0 0 0 77 79 2 0 0 0 0 52 42 1 0 0 0 0 67 38 1 0 0 0 0 57 58 2 0 0 0 0 58 56 1 0 0 0 0 53 80 1 0 0 0 0 50 51 1 0 0 0 0 55 59 2 0 0 0 0 59 60 1 0 0 0 0 63 36 1 0 0 0 0 62 81 1 4 0 0 0 39 40 1 4 0 0 0 51 82 1 0 0 0 0 60 61 1 0 0 0 0 51 83 2 0 0 0 0 61 62 1 0 0 0 0 42 84 1 4 0 0 0 62 63 1 0 0 0 0 84 85 1 0 0 0 0 36 60 2 0 0 0 0 85 86 1 0 0 0 0 54 65 1 0 0 0 0 85 87 2 0 0 0 0 43 44 1 4 0 0 0 37 64 2 0 0 0 0 64 39 1 0 0 0 0 39 54 1 0 0 0 0 65 37 1 0 0 0 0 64 66 1 0 0 0 0 66 63 2 0 0 0 0 52 88 1 4 0 0 0 65 67 1 0 0 0 0 44 45 1 0 0 0 0 62 68 1 0 0 0 0 45 46 1 0 0 0 0 61 69 1 4 0 0 0 54 89 1 0 0 0 0 69 70 1 0 0 0 0 54 90 1 4 0 0 0 46 47 2 0 0 0 0 89 91 1 0 0 0 0 56 98 2 0 0 0 0 91 92 1 0 0 0 0 46 48 1 0 0 0 0 91 93 2 0 0 0 0 65 94 1 4 0 0 0 52 49 1 0 0 0 0 66 95 1 0 0 0 0 55 53 1 0 0 0 0 58 96 1 0 0 0 0 53 97 1 0 0 0 0 38 35 1 0 0 0 0 37 35 1 0 0 0 0 36 35 1 0 0 0 0 35 98 1 0 0 0 0 35 17 1 0 0 0 0 82 99 1 0 0 0 0 24 29 1 0 0 0 0 99100 1 0 0 0 0 25 30 2 0 0 0 0 100101 1 0 0 0 0 27 31 1 4 0 0 0 100102 1 4 0 0 0 101103 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 103104 1 0 0 0 0 24 26 1 0 0 0 0 103105 2 0 0 0 0 35106 1 0 0 0 0 3107 1 4 0 0 0 103107 1 0 0 0 0 13 1 1 0 0 0 0 4108 1 0 0 0 0 1 16 1 4 0 0 0 108109 1 0 0 0 0 S SKP 7 ID BMCCPPCB0002 NAME Adenosyl cobalamin FORMULA C72H101CoN18O17P EXACTMASS 1579.6661 AVERAGEMASS 1580.5904 SMILES Cc(c%15)c(cc(c%15%10)n(c9)[Co+3](C[C@@H](O%12)[C@H]([C@H]([C@H](n(c%13%14)cnc(c(ncn%14)N)%13)%12)O)O)(N5=6)(N12)(N3=4)N(C=7%11)=C(C(C(C)(C)%11)CCC(=O)N)C(=C1C(CCC(NC[C@H](OP(O)(=O)O[C@H]([C@@H](CO)8)[C@H]([C@H](n9%10)O8)O)C)=O)(C(C(C(C(CC(N)=O)(C)C(CCC(N)=O)C(C(=C5C(C)(C(CCC(N)=O)C6C7)CC(=O)N)C)4)3C)2)CC(=O)N)C)C)C KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00194 M END