Mol:BMCCPUAPt001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 1 0 0 0 0 0999 V2000 6.3903 2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0948 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 4.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1129 3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 2.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 4.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 5.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 -5.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -3.9704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -3.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 -3.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -2.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -2.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 -5.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -1.7491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6450 -1.8537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2382 -0.9401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9814 -0.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8768 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -2.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 15 2 0 0 0 0 15 20 1 0 0 0 0 20 19 1 0 0 0 0 18 19 2 0 0 0 0 18 16 1 0 0 0 0 17 21 1 0 0 0 0 23 22 1 0 0 0 0 22 29 1 1 0 0 0 25 29 1 1 0 0 0 24 25 1 0 0 0 0 24 23 1 0 0 0 0 25 26 1 0 0 0 0 22 20 1 0 0 0 0 24 28 1 6 0 0 0 23 27 1 6 0 0 0 26 8 1 0 0 0 0 28 30 1 0 0 0 0 30 32 2 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 S SKP 7 ID BMCCPUAPt001 NAME (2,3-Dihydroxy-benzoyl) adenylic acid CAS_RN 122408-18-8 FORMULA C17H18N5O10P EXACTMASS 483.0791 AVERAGEMASS 483.3262 SMILES Oc(c4)c(O)c(cc4)C(=O)OC[C@@H](O1)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04030 M END