Marvin 09020514512D 33 36 0 0 1 0 999 V2000 15.6180 -7.9603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2531 -8.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8585 -8.2088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9046 -7.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9850 -7.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3326 -9.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1820 -7.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6031 -8.9510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7641 -7.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7306 -8.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1197 -9.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5261 -8.1742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7815 -8.9510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9932 -9.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8273 -9.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3866 -7.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7424 -7.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5157 -9.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -8.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2995 -8.4676 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.4744 -8.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2960 -9.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2960 -7.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7598 -8.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 -8.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7598 -7.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 -9.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3307 -8.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3307 -9.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 -8.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 -9.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7608 -9.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3315 -10.5294 0.0000 O 0 0 0 0 0 0 0 0 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 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 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 30 31 2 0 0 0 0 27 32 1 0 0 0 0 1 2 1 0 0 0 0 29 33 1 0 0 0 0 M END > CHEBI:15572 > 2,3-dihydroxybenzoyl 5'-adenylate > 3 > CHEBI:18521; CHEBI:10846; CHEBI:170 > adenosine 5'-(2,3-dihydroxybenzoyl hydrogen phosphate); (2,3-Dihydroxybenzoyl)adenylate > 2,3-dihydroxybenzoyl 5'-adenylate > C17H18N5O10P > 483.32628 > 483.07913 > 0 > Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O > InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 > ULPVJDOMCRTJSN-RVXWVPLUSA-N > C04030 $$$$