Mol:BMCCPPPC0007
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 64 68 0 0 1 0 0 0 0 0999 V2000 7.3447 2.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3666 3.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3884 2.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7620 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5575 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -1.7759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7620 -2.6744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8666 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -2.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9274 -2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7364 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1319 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 2.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3228 3.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3447 2.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4312 1.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -1.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6319 -1.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 1.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 3.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 3.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 -3.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -2.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1353 -3.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0863 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9044 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3112 -2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 -3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2520 2.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8888 3.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4711 3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3228 4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1889 4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8935 -2.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7124 -3.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -5.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -5.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -2.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 3.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8295 -3.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2943 -4.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0643 4.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4656 3.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0549 4.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1889 5.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 4.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 5.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 44 1 1 0 0 0 11 12 1 0 0 0 0 35 36 1 0 0 0 0 12 13 2 0 0 0 0 36 51 1 0 0 0 0 13 14 1 0 0 0 0 36 52 2 0 0 0 0 11 22 1 6 0 0 0 32 33 1 0 0 0 0 18 19 1 0 0 0 0 33 53 1 0 0 0 0 28 29 1 0 0 0 0 33 54 2 0 0 0 0 44 45 1 0 0 0 0 29 30 1 0 0 0 0 23 16 2 0 0 0 0 30 55 1 0 0 0 0 16 17 1 0 0 0 0 30 56 2 0 0 0 0 17 18 1 0 0 0 0 19 23 1 1 0 0 0 16 15 1 0 0 0 0 15 14 2 0 0 0 0 12 38 1 0 0 0 0 45 46 1 0 0 0 0 38 39 1 0 0 0 0 11 10 1 0 0 0 0 39 57 1 0 0 0 0 10 9 1 0 0 0 0 39 58 2 0 0 0 0 6 21 2 0 0 0 0 7 31 1 1 0 0 0 3 28 1 1 0 0 0 46 59 1 0 0 0 0 9 8 2 0 0 0 0 46 60 2 0 0 0 0 8 7 1 0 0 0 0 18 47 1 6 0 0 0 7 6 1 0 0 0 0 47 48 1 0 0 0 0 21 9 1 0 0 0 0 48 61 1 0 0 0 0 2 1 1 0 0 0 0 48 62 2 0 0 0 0 13 40 1 0 0 0 0 20 4 1 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 2 0 0 0 0 5 6 1 0 0 0 0 17 43 1 6 0 0 0 1 19 1 0 0 0 0 40 41 1 0 0 0 0 7 32 1 6 0 0 0 41 42 1 0 0 0 0 8 34 1 0 0 0 0 2 26 1 6 0 0 0 34 35 1 0 0 0 0 2 25 1 1 0 0 0 42 49 2 0 0 0 0 26 27 1 0 0 0 0 14 22 1 0 0 0 0 27 63 1 0 0 0 0 42 50 1 0 0 0 0 27 64 2 0 0 0 0 11 37 1 1 0 0 0 1 24 1 1 0 0 0 S SKP 7 ID BMCCPPPC0007 NAME Precorrin 6Y FORMULA C44H56N4O16 EXACTMASS 896.3691 AVERAGEMASS 896.9328 SMILES C(CC(O)=O)C([C@@](C)(CC(O)=O)4)=C(N=5)C[C@](C(CC(O)=O)=1)(NC(=CC([C@](CCC(O)=O)(C)2)=N[C@@H]([C@@](N3)([C@](C)(CC(O)=O)[C@H](CCC(O)=O)C3=CC45)C)[C@H](CC(O)=O)2)C1CCC(O)=O)C KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06319 M END
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