Mol:BMAXTP--0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 24 23 0 0 1 0 0 0 0 0999 V2000 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 18 1 1 0 0 0 13 14 1 0 0 0 0 13 12 1 0 0 0 0 12 23 1 0 0 0 0 12 24 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 10 1 0 0 0 0 17 22 2 0 0 0 0 8 10 1 1 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 7 6 1 0 0 0 0 7 21 2 0 0 0 0 2 6 1 1 0 0 0 2 3 1 0 0 0 0 2 1 1 0 0 0 0 1 19 1 0 0 0 0 1 20 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 9 11 1 0 0 0 0 S SKP 7 ID BMAXTP--0006 NAME (2S) -2-Amino-6- [ [1- [ [(2R) -1-hydroxy-3-methyl-1-oxobutan-2-yl] amino] -1-oxo-3-sulfanylpropan-2-yl] amino] -6-oxohexanoic acid CAS_RN 21566-74-5 FORMULA C14H25N3O6S EXACTMASS 363.1464 AVERAGEMASS 363.4309 SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O M END