Mol:BMSUPnN0CC01
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 30 0 0 1 0 0 0 0 0999 V2000 4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 22 1 6 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 1 22 1 0 0 0 0 5 6 1 0 0 0 0 3 20 1 6 0 0 0 4 21 1 1 0 0 0 2 13 1 1 0 0 0 6 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 1 27 1 6 0 0 0 10 27 1 6 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 28 1 0 0 0 0 11 28 1 1 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 9 26 1 1 0 0 0 8 16 1 6 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 7 24 1 1 0 0 0 S SKP 7 ID BMSUPnN0CC01 NAME Chitin FORMULA C16H28N2O11 EXACTMASS 424.1693 AVERAGEMASS 424.4004 SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](NC(C)=O)[C@H](O)O2 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00461 M END