Structure #1 Mrv0541 02241207012D 17 16 0 0 0 0 999 V2000 3.3809 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 4.8395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 10 3 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 12 6 1 4 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 M END > M2MDB000998 > M2MDB > NC(CCC(O)=NC(CC#N)C(O)=O)C(O)=O > InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17) > QUAADUAOVLZBJM-UHFFFAOYSA-N > C9H13N3O5 > 243.2166 > 243.085520541 > 8 > 22.819512129208057 > 1 > 4 > 0 > 0 > 2-amino-4-[(1-carboxy-2-cyanoethyl)-C-hydroxycarbonimidoyl]butanoic acid > -3.14 > -3.6080873277942107 > -1.49 > 0 > 0 > -1 > 3.4242506375904784 > 1.3562283540532833 > 9.537515643281333 > 157 > 54.121500000000005 > 7 > 1 > 7.96e+00 g/l > gamma-glutamyl-β-cyanoalanine > 0 > ECMDB20151 > gamma-Glutamyl-beta-cyanoalanine $$$$