Mol:BMCCPPCB0014
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 68 75 0 0 1 0 0 0 0 0999 V2000 8.4800 1.3460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3271 2.1776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4890 2.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1238 1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.3060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4451 -0.4076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1238 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -2.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0580 -2.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2785 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0672 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0412 -0.2630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9296 0.5751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0980 0.7280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7012 0.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7012 -1.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7012 -0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4591 3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3835 3.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 3.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5368 4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 -2.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6458 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2391 -4.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8268 -4.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7743 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4730 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0324 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6423 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6336 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2435 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2348 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8447 -2.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4633 -3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6540 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6132 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1760 2.9403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 4.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 2.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -2.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8214 -4.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 0.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0149 0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3376 1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4201 -5.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7697 0.0000 O 0 2 0 0 0 0 0 0 0 0 0 0 2.9451 1.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 4.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 5.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7012 -0.0508 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 15.8359 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 1 20 1 6 0 0 0 37 57 1 0 0 0 0 40 41 1 0 0 0 0 37 63 2 0 0 0 0 53 59 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 20 4 2 0 0 0 0 17 16 1 0 0 0 0 41 42 1 0 0 0 0 33 34 1 0 0 0 0 47 60 2 0 0 0 0 19 23 1 4 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 16 23 1 0 0 0 0 34 56 1 0 0 0 0 16 15 2 0 0 0 0 42 58 1 0 0 0 0 15 14 1 0 0 0 0 34 64 2 0 0 0 0 2 26 1 6 0 0 0 53 61 2 0 0 0 0 26 27 1 0 0 0 0 42 62 2 0 0 0 0 27 54 1 0 0 0 0 9 21 2 0 0 0 0 27 65 2 0 0 0 0 3 28 1 1 0 0 0 46 47 1 0 0 0 0 28 29 1 0 0 0 0 8 35 1 1 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 55 1 0 0 0 0 7 8 1 0 0 0 0 30 66 2 0 0 0 0 8 9 1 0 0 0 0 2 25 1 1 0 0 0 18 52 1 6 0 0 0 17 45 1 1 0 0 0 21 6 1 0 0 0 0 7 33 1 6 0 0 0 13 14 1 0 0 0 0 7 32 1 1 0 0 0 1 19 1 0 0 0 0 52 53 1 0 0 0 0 5 31 1 0 0 0 0 35 36 1 0 0 0 0 15 43 1 0 0 0 0 22 11 1 0 0 0 0 1 24 1 1 0 0 0 11 12 1 0 0 0 0 12 38 1 6 0 0 0 12 13 1 0 0 0 0 12 39 1 1 0 0 0 14 22 2 0 0 0 0 17 44 1 6 0 0 0 13 40 1 1 0 0 0 11 10 2 0 0 0 0 47 48 1 0 0 0 0 10 9 1 0 0 0 0 48 49 1 0 0 0 0 36 37 1 0 0 0 0 49 50 1 0 0 0 0 6 5 2 0 0 0 0 50 51 1 1 0 0 0 45 46 1 0 0 0 0 50 68 1 0 0 0 0 22 67 1 0 0 0 0 23 67 1 0 0 0 0 20 67 1 0 0 0 0 21 67 1 0 0 0 0 S SKP 7 ID BMCCPPCB0014 NAME Cobinamide FORMULA C48H74CoN11O8 EXACTMASS 991.5053 AVERAGEMASS 992.1037 SMILES C(N)(=O)C[C@H]([C@](C)(CCC(NC[C@@H](O)C)=O)4)C(N85)[C@@](N=16)([C@@](CC(=O)N)(C)[C@@H](C1C(C)=C(N=27)[C@]([C@@H](C2C=C([C@@](C)(C)3)N([Co+1]678)=C(C(C)=C45)[C@H]3CCC(=O)N)CCC(=[OH2+2])N)(C)CC(N)=O)CCC(=O)N)C KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05774 M END
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