Mrv0541 02241203472D 59 61 0 0 1 0 999 V2000 24.6312 -11.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2118 -12.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8605 -11.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8605 -10.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9691 -13.7178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1413 -13.7178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6312 -10.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1022 -11.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5409 -12.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9129 -12.9613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1754 -10.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1611 -12.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6703 -14.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5474 -10.8157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1849 -12.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5474 -11.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8424 -11.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4402 -14.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1754 -9.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9566 -14.7740 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.2429 -14.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9566 -15.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5569 -14.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1287 -12.3904 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4008 -11.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1287 -13.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7291 -11.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6871 -12.3904 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9735 -11.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6871 -13.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2875 -11.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1232 -12.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8511 -11.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5506 -12.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2642 -11.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9778 -12.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6915 -11.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4051 -12.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1331 -11.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8467 -12.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5461 -11.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2598 -12.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9601 -11.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3463 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8467 -13.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1331 -11.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2642 -11.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4095 -11.9764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6942 -12.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 -11.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6926 -13.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2652 -12.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5516 -11.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -13.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 -12.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 -11.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -12.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 -11.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -13.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 52 50 1 0 0 0 0 53 52 1 0 0 0 0 54 52 2 0 0 0 0 55 53 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 57 2 0 0 0 0 M END > BMDB0012158 > bmdb > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O > InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23?,27-/m1/s1 > KJXFOFKTZDJLMQ-AMIBDLERSA-N > C28H44N7O20P3S > 923.67 > 923.157467109 > 20 > 81.29662951862291 > 0 > 10 > 0 > 0 > 7-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5,7-dioxoheptanoic acid > -0.33 > -6.487350878524539 > -2.44 > 1 > 3 > -5 > 1.8304131741457592 > 0.8248576997993107 > 4.983126726942086 > 417.9999999999999 > 197.59750000000008 > 26 > 0 > 3.39e+00 g/l > 7-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5,7-dioxoheptanoic acid > 0 > BMDB0012158 > 3-Oxopimelyl-CoA $$$$