CDK 2/12/10,15:28 21 21 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 15 1 1 0 0 0 3 10 1 1 0 0 0 3 5 1 0 0 0 0 6 1 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 9 4 1 0 0 0 0 17 9 1 0 0 0 0 21 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 15 13 1 0 0 0 0 15 14 2 0 0 0 0 17 16 1 0 0 0 0 21 16 1 0 0 0 0 17 19 1 1 0 0 0 19 18 2 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 5 1 M CHG 1 9 1 M CHG 1 11 -1 M CHG 1 13 -1 M CHG 1 20 -1 M END > CHEBI:58487 > 2'-deoxymugineate > Conjugate base of 2'-deoxymugineic acid. > 3 > 2'-deoxymugineate > (2S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}propyl]azetidinium-2-carboxylate > C12H19N2O7 > 303.28850 > 303.11977 > -1 > O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O > InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 > CUZKLRTTYZOCSD-CIUDSAMLSA-M $$$$