167 Mrv0541 02231214292D 9 8 0 0 1 0 999 V2000 5.2224 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.3341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7935 -0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 5 3 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > DB00167 > drugbank > CC[C@H](C)[C@H](N)C(O)=O > InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 > InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N > 3 > 14.114543432356673 > 1 > 2 > 131.094628665 > 0 > C6H13NO2 > 0 > (2S,3S)-2-amino-3-methylpentanoic acid > -1.73 > -1.5084066056000942 > -0.06 > 131.1729 > 0 > 0 > 0 > 2.7913082723326537 > 9.591345628135606 > 63.31999999999999 > 34.093900000000005 > 3 > 1 > 1.14e+02 g/l > L-isoleucine > 0 > DB00167 > approved; nutraceutical > L-Isoleucine > (2S,3S)-2-Amino-3-methylpentanoic acid; 2-Amino-3-methylvaleric acid; alpha-amino-beta-methylvaleric acid; Ile; Isoleucine; α-amino-β-methylvaleric acid $$$$