Marvin 06271110422D 40 44 0 0 1 0 999 V2000 6.3460 -11.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5210 -11.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6009 -12.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 -12.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -10.0095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -13.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 -11.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -11.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7444 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4590 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1735 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8879 -10.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1735 -9.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 -10.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0313 -9.9871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6663 -10.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2718 -10.2357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3178 -9.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3982 -9.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7458 -11.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5953 -9.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0164 -10.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1773 -9.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1438 -10.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5329 -11.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9395 -10.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1949 -10.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4065 -11.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2405 -11.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7997 -9.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1558 -9.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9291 -11.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5414 -10.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7130 -10.4945 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7095 -11.3229 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7095 -9.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 18 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 18 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 1 9 1 6 0 0 0 2 10 1 6 0 0 0 18 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 21 19 1 1 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 6 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 30 35 1 1 0 0 0 31 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 16 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 23 27 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 39 -1 M END > CHEBI:62414 > biotinyl-5'-AMP(1-) > The organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. > 3 > biotinyl-5'-AMP; biotinyl-5'-adenylate (1-); biotinyl-5'-adenylate > C20H27N7O9PS > 572.50900 > 572.13341 > -1 > [H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2 > InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/p-1/t9-,10+,11-,13-,15+,16+,19+/m0/s1 > UTQCSTJVMLODHM-RHCAYAJFSA-M > BIO-5-AMP $$$$