Mrv1652305271900222D 12 11 0 0 0 0 999 V2000 10000.3567 9999.5885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.6428 9999.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9285 9999.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2140 9999.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.928510000.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.356710000.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10001.072310000.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.785810000.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.072310001.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0723 9999.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7858 9999.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0723 9998.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 6 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > FDB022260 > foodb > CC(=O)N[C@@H](CC(O)=O)C(O)=O > InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 > OTCCIMWXFLJLIA-BYPYZUCNSA-N > C6H9NO5 > 175.1394 > 175.048072403 > 5 > 21 > 15.285189586226192 > 1 > 3 > 0 > 0 > (2S)-2-acetamidobutanedioic acid > -0.79 > -1.4016766216666667 > -0.92 > 0 > 0 > -2 > 5.3336803807969115 > 3.4130365160445932 > -1.988558845428103 > 103.69999999999999 > 35.9765 > 4 > 1 > 2.11e+01 g/l > acetyl-L-aspartic acid > 0 > FDB022260 > N-Acetyl-L-aspartic acid $$$$