Mol:BMCCPPCB0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 91102 0 0 1 0 0 0 0 0999 V2000 -1.6687 -6.5661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9161 -5.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7302 -5.7833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9866 -6.5515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4299 -5.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -4.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -3.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -3.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -3.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -4.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -4.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -6.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 2.4558 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 1.2294 3.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 3.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 1.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 4.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1458 5.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 0.9090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7873 0.3464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8685 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -1.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 0.3355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3890 0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 3.9061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0393 1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 3.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 3.9416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7760 4.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0600 4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 4.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 3.1626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3226 4.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 1.6463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7728 5.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 3.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 4.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 5.3828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 3.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 5.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 6.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 5.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 6.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 6.9666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 6.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -2.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -2.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 0.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 -0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 4.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 4.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 5.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 5.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -3.4310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3445 -4.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -4.7183 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 -4.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 -5.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -3.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 -5.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 -6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 -6.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 4 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 3 2 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 11 88 1 0 0 0 0 88 12 2 0 0 0 0 12 13 1 0 0 0 0 13 10 1 0 0 0 0 4 16 1 0 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 52 53 1 0 0 0 0 35 25 1 0 0 0 0 53 54 1 0 0 0 0 25 38 1 0 0 0 0 53 55 2 0 0 0 0 80 37 1 0 0 0 0 50 56 1 0 0 0 0 49 24 1 4 0 0 0 56 57 1 0 0 0 0 22 23 1 0 0 0 0 56 58 2 0 0 0 0 31 32 1 0 0 0 0 23 59 1 0 0 0 0 20 39 1 0 0 0 0 59 60 1 0 0 0 0 39 34 1 0 0 0 0 59 61 2 0 0 0 0 34 24 1 0 0 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1 0 0 0 0 13 1 1 0 0 0 0 4 90 1 4 0 0 0 90 91 1 0 0 0 0 S SKP 7 ID BMCCPPCB0008 NAME Cob(I)alamin FORMULA C62H89CoN13O14P EXACTMASS 1329.5721 AVERAGEMASS 1330.3562 SMILES OP(=O)(O3)O[C@@H]([C@H](CO)%12)[C@@H]([C@H](O%12)n(c1)c(c%11)c(cc(C)c(C)%11)n([Co+1](N8=7)(N42)(N=56)N(=C%109)[C@]([C@](CC(N)=O)([C@@H]%10CCC(N)=O)C)(C)C2[C@H](CC(=O)N)[C@](C4=C(C)C([C@H](C(C)(C)C6=CC7[C@H]([C@@](CC(=O)N)(C8=C9C)C)CCC(N)=O)CCC(N)=O)5)(CCC(=O)NC[C@@H](C)3)C)1)O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00853 M END