Ketcher 10261812172D 1 1.00000 0.00000 0 44 50 0 0 0 999 V2000 13.0204 8.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0204 7.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1607 6.6255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1605 5.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0203 5.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8801 5.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8801 6.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8242 6.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4078 6.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8242 5.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1311 4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5474 3.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1309 2.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0751 3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8783 2.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0752 4.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8783 4.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8314 1.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8241 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7868 8.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7868 7.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9270 7.2929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9269 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7867 5.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6464 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6464 7.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5906 7.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1742 6.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5906 5.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8974 5.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3138 4.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8973 3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8414 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8449 3.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8415 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7448 5.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5977 2.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7379 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7379 2.0021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7379 2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5905 2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2139 5.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3050 3.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5043 4.4231 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 10 1 1 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 19 1 1 0 0 13 14 1 0 0 0 14 15 1 6 0 0 14 16 1 0 0 0 16 17 1 6 0 0 19 18 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 30 29 1 1 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 41 1 1 0 0 32 33 1 0 0 0 33 34 1 6 0 0 33 35 1 0 0 0 35 36 1 6 0 0 37 39 1 0 0 0 39 38 2 0 0 0 39 40 1 0 0 0 41 37 1 0 0 0 39 15 1 0 0 0 42 44 1 0 0 0 44 43 2 0 0 0 44 34 1 0 0 0 36 44 1 0 0 0 M CHG 2 40 -1 42 -1 M END > CHEBI:142458 > 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate > A linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. > 2 > 5'-hydroxy-diadenylate 2',3'-cylic phosphate > C20H22N10O12P2 > 656.397 > 656.09049 > -2 > NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@H]7[C@@H]4OP([O-])(=O)O7)(=O)[O-])[C@H]3O > InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 > ZKDCIJKZCQKMKS-XPWFQUROSA-L > 30232454 $$$$