CDK 2/12/10,15:26 31 33 0 0 0 0 0 0 0 0999 V2000 14.5769 -9.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7964 -8.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0540 -10.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0582 -8.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7964 -8.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0725 -9.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3718 -10.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -11.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5808 -7.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0801 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3487 -8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7050 -10.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9665 -11.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2927 -12.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0877 -6.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3563 -8.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9206 -10.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4966 -12.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0119 -5.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0983 -10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2957 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7243 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2722 -10.3545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5833 -5.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -5.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7205 -4.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4499 -10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2722 -11.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2722 -9.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8709 -5.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5871 -6.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 5 9 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 25 -1 M CHG 1 27 -1 M CHG 1 28 -1 M CHG 1 30 -1 M END > CHEBI:57567 > N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) > Tetraanion of N6-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions. > 3 > CHEBI:22262 > N(6)-(1,2-dicarboxylatoethyl)-AMP tetraanion; N(6)-(1,2-dicarboxyethyl)-AMP > N-(1,2-dicarboxylatoethyl)-5'-O-phosphonatoadenosine > C14H14N5O11P > 459.26160 > 459.04494 > -4 > O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12 > InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1 > OFBHPPMPBOJXRT-DPXQIYNJSA-J $$$$