Mol:BMCCPTPTe009
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 55 58 0 0 1 0 0 0 0 0999 V2000 3.7321 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.2583 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.1244 -1.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.9904 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7224 -1.5667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8270 -2.5612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8051 -2.7691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3051 -1.9031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2996 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0967 0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1021 0.2376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.5144 1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9211 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3333 2.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0838 -3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 -3.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6360 -1.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7064 -0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7009 -0.7805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.8054 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5964 0.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6954 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6845 -0.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5034 1.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3388 2.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7400 3.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29 28 1 0 0 0 0 28 46 1 6 0 0 0 31 46 1 6 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 1 0 0 0 30 45 1 1 0 0 0 31 32 1 0 0 0 0 32 47 1 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 2 1 2 0 0 0 0 1 11 1 0 0 0 0 12 4 1 0 0 0 0 11 12 2 0 0 0 0 11 8 1 0 0 0 0 8 7 1 0 0 0 0 6 7 1 4 0 0 0 6 5 1 0 0 0 0 5 12 1 0 0 0 0 4 38 2 0 0 0 0 2 13 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 4 0 0 0 9 10 1 0 0 0 0 9 16 1 4 0 0 0 10 17 1 0 0 0 0 22 21 2 0 0 0 0 22 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 5 14 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 39 1 4 0 0 0 25 40 1 4 0 0 0 26 41 1 4 0 0 0 27 43 1 0 0 0 0 27 42 1 4 0 0 0 47 48 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 34 51 1 4 0 0 0 33 52 1 0 0 0 0 33 53 2 0 0 0 0 34 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 55 1 0 0 0 0 37 54 2 0 0 0 0 S SKP 7 ID BMCCPTPTe009 NAME 5-Methyl-5,6,7,8-tetrahydro-methanopterin FORMULA C31H47N6O17P EXACTMASS 806.2735 AVERAGEMASS 806.7088 SMILES c(c3)(ccc(CC(O)C(O)C(O)C(O[C@H](O4)[C@H](O)[C@@H]([C@@H](COP(O)(=O)OC(CCC(O)=O)C(O)=O)4)O)O)c3)NC(C)C(C(C)1)N(C)C(C(=O)2)=C(N=C(N)N2)N1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04488 M END
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