Mol:KOX00539
From Metabolomics.JP
Copyright: ARM PROJECT http://www.metabolome.jp/ 37 39 0 0 1 0 0 0 0 0999 V2000 2.0000 -2.1289 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0 2.4067 -1.2153 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 3.4013 -1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -2.7980 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 4.4752 -3.7980 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 3.6092 -4.2980 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 2.7431 -3.7980 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 2.7431 -2.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -0.5767 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 3.7614 0.3744 0.0000 C 0 0 1 1 0 0 0 0 0 0 0 0 2.7832 0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -0.1609 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 2.4742 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 1.1175 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0 5.4087 0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 1.6527 0.0000 C 0 0 2 1 0 0 0 0 0 0 0 0 5.7688 2.6038 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 6.4379 3.3469 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 7.4160 3.1390 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 6.1289 4.2980 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 8.2101 1.1995 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0 8.8793 1.9426 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 2.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5484 2.6858 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 9.6224 1.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5735 1.5825 0.0000 C 0 0 1 1 0 0 0 0 0 0 0 0 11.3166 2.2516 0.0000 C 0 0 1 1 0 0 0 0 0 0 0 0 12.2677 1.9426 0.0000 C 0 0 1 1 0 0 0 0 0 0 0 0 12.4756 0.9645 0.0000 C 0 0 2 1 0 0 0 0 0 0 0 0 11.7324 0.2954 0.0000 C 0 0 2 1 0 0 0 0 0 0 0 0 11.9404 -0.6828 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 10.7814 0.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1087 3.2298 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 13.0108 2.6118 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 13.4756 0.9645 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 32 34 1 0 0 0 0 28 34 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 28 27 1 0 0 0 0 29 35 1 6 0 0 0 30 36 1 6 0 0 0 31 37 1 1 0 0 0 27 24 1 0 0 0 0 24 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 18 23 1 6 0 0 0 18 16 1 0 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 16 17 2 0 0 0 0 11 15 1 1 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 12 1 0 0 0 0 11 10 1 0 0 0 0 10 3 1 0 0 0 0 2 3 2 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 3 9 1 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 5 4 2 0 0 0 0 4 9 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 S SKP 8 CAS_RN 36357-77-4 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00563 NAME Phosphoramido ID KOX00539 FORMULA C23H34N3O10P EXACTMASS 543.1981808329999 AVERAGEMASS 543.504041 SMILES CC(C)C[C@@H](C(=O)N[C@H](C(O)=O)Cc(c2)c(c3)c(ccc3)n2)NP(O)(=O)O[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)1 M END