Mol:BMCCID--k016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 16 17 0 0 1 0 0 0 0 0999 V2000 4.5743 2.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2574 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2574 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.6369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9781 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 2.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -2.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 3 1 0 0 0 0 4 5 1 0 0 0 0 6 13 1 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 7 8 2 0 0 0 0 11 14 1 4 0 0 0 9 4 2 0 0 0 0 9 8 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 S SKP 7 ID BMCCID--k016 NAME 2-Hydroxy-3- (6-hydroxy-1H-indol-3-yl) propanoic acid CAS_RN 958732-01-9 FORMULA C11H11NO4 EXACTMASS 221.0688 AVERAGEMASS 221.2093 SMILES Oc(c2)cc(n1)c(c2)c(c1)CC(O)C(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05657 M END