Mol:BMCCPPCB0009
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 64 71 0 0 1 0 0 0 0 0999 V2000 9.0980 -0.8582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9296 -0.7053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0412 0.1328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2785 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0672 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2785 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 2.1766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3444 2.1766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1238 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -0.4363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1238 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 -2.4194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3271 -2.3078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4800 -1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7012 -0.0794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7012 0.9206 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7012 -0.0794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7012 -1.0794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9660 -1.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9208 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3022 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0412 0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5412 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5412 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7743 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0091 2.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 3.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 3.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 4.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 -3.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 -5.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -3.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7339 -3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7901 3.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6923 -2.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7012 -0.0794 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 3.0181 -2.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 4.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 5.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 4.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8849 -5.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -5.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -4.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4233 -4.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2934 -1.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36 37 1 0 0 0 0 12 13 1 0 0 0 0 37 55 1 0 0 0 0 13 14 1 0 0 0 0 37 56 2 0 0 0 0 22 11 1 0 0 0 0 33 34 1 0 0 0 0 19 18 1 0 0 0 0 34 50 1 0 0 0 0 28 29 1 0 0 0 0 34 57 2 0 0 0 0 45 46 1 0 0 0 0 29 30 1 0 0 0 0 23 16 1 0 0 0 0 30 58 1 0 0 0 0 17 16 1 0 0 0 0 30 59 2 0 0 0 0 17 18 1 0 0 0 0 19 23 1 0 0 0 0 16 15 2 0 0 0 0 15 14 1 0 0 0 0 12 38 1 0 0 0 0 46 47 1 0 0 0 0 11 10 2 0 0 0 0 10 9 1 0 0 0 0 6 21 1 0 0 0 0 7 32 1 6 0 0 0 3 28 1 1 0 0 0 47 60 1 0 0 0 0 9 8 1 0 0 0 0 47 61 2 0 0 0 0 8 7 1 0 0 0 0 18 48 1 6 0 0 0 7 6 1 0 0 0 0 48 49 1 0 0 0 0 21 9 2 0 0 0 0 49 62 1 0 0 0 0 2 1 1 0 0 0 0 49 63 2 0 0 0 0 13 40 1 1 0 0 0 20 4 2 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 1 20 1 6 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 17 44 1 1 0 0 0 19 1 1 1 0 0 0 40 41 1 0 0 0 0 7 33 1 1 0 0 0 41 42 1 0 0 0 0 8 35 1 1 0 0 0 2 26 1 1 0 0 0 35 36 1 0 0 0 0 2 25 1 6 0 0 0 42 53 2 0 0 0 0 26 27 1 0 0 0 0 14 22 2 0 0 0 0 27 51 1 0 0 0 0 42 54 1 0 0 0 0 27 64 2 0 0 0 0 1 24 1 1 0 0 0 17 45 1 6 0 0 0 5 31 1 0 0 0 0 11 12 1 0 0 0 0 15 43 1 0 0 0 0 12 39 1 0 0 0 0 23 52 1 0 0 0 0 20 52 1 0 0 0 0 21 52 1 0 0 0 0 52 22 1 0 0 0 0 S SKP 7 ID BMCCPPCB0009 NAME Cob(I)yrinate diamide FORMULA C45H61CoN6O12 EXACTMASS 936.3679 AVERAGEMASS 936.9322 SMILES OC(=O)C[C@@H]([C@@H]83)[C@](CCC(O)=O)(C)C(N86)=C(C(=N51)[C@@H](CCC(O)=O)C(C)(C)C1=CC(=N72)[C@H]([C@@](C)(C(=C(C(=N([Co+1]567)4)[C@H]([C@]([C@@]34C)(C)CC(N)=O)CCC(O)=O)C)2)CC(N)=O)CCC(O)=O)C KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06505 M END
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