Mrv0541 01301415362D 44 48 0 0 1 0 999 V2000 13.3081 -2.7658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0927 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 -3.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8232 -2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0927 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8072 -2.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 -3.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5381 -4.2178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3081 -1.4309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8072 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5217 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 -4.6303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0532 -4.8852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3631 -4.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5217 -1.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8072 -0.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6012 -5.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3081 -5.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8475 -4.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 -4.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -5.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -4.9291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3971 -4.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -5.3416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5767 -4.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2411 -4.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7680 -6.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -3.3216 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4341 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -0.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 -1.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4186 -4.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1331 -6.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7043 -6.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7043 -5.1922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7041 -4.3673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.1331 -5.1922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1330 -4.3672 0.0000 O 0 5 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 1 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 37 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 43 1 0 0 0 0 43 38 1 0 0 0 0 38 41 1 0 0 0 0 43 39 2 0 0 0 0 41 20 1 0 0 0 0 41 40 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 3 28 1 42 -1 44 -1 M END > CHEBI:77017 > alpha-NAD(1-) > An organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of α-NAD(1+); major species at pH 7.3. > 3 > alpha-NAD(+) > C21H26N7O14P2 > 662.41770 > 662.10185 > -1 > NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O > InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 > BAWFJGJZGIEFAR-OPDHFMQKSA-M > CPD-16008 > 23964689 $$$$