Marvin 03280817282D 10 10 0 0 1 0 999 V2000 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 7 1 1 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > CHEBI:27592 > ectoine > A carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid. > 3 > CHEBI:4756; CHEBI:23898; CHEBI:49406 > L-ectoine; L-Ectoine; Ectoine; (+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid > (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid > C6H10N2O2 > 142.15588 > 142.07423 > 0 > CC1=N[C@@H](CCN1)C(O)=O > InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 > WQXNXVUDBPYKBA-YFKPBYRVSA-N > 7288977 > 96702-03-3 > 7288977 > 96702-03-3 > C06231 > ECTOINE > 4CS > Ectoine $$$$