Marvin 10180711472D 44 48 0 0 1 0 999 V2000 3.8896 2.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 1.2294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4047 2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 3.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 1.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8896 3.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6347 -0.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9446 0.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 3.0939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 4.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0216 0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -0.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8420 0.7438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1776 -0.0099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6507 -1.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 1.4582 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9846 -0.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 3.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 4.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.4125 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7144 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 3.6017 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 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 25 28 1 6 0 0 0 26 29 1 1 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 44 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 33 34 1 0 0 0 0 19 42 1 0 0 0 0 42 37 1 0 0 0 0 37 40 1 0 0 0 0 42 38 2 0 0 0 0 40 20 1 0 0 0 0 40 39 2 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 1 28 1 M END > CHEBI:18304 > deamido-NAD(+) > 3 > CHEBI:4340; CHEBI:14103; CHEBI:14104; CHEBI:23567 > Deamino-NAD+; Deamido-NAD+; Deamido-NAD > adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate} > C21H27N6O15P2 > 665.41804 > 665.10041 > 1 > Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O > InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 > SENPVEZBRZQVST-HISDBWNOSA-O > DB04099 > C00857 > NXX $$$$