Mrv0541 02231220392D 58 61 0 0 1 0 999 V2000 34.1937 -7.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1937 -8.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0228 -7.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8518 -7.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8518 -8.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0228 -9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2832 -7.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7205 -8.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2832 -8.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0228 -6.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8832 -10.7699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7835 -10.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4437 -10.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3333 -9.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2514 -9.9978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8768 -11.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7445 -11.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4368 -9.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4029 -9.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7956 -11.2832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.7956 -10.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0067 -11.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 -12.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5894 -8.7846 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.5894 -8.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7513 -9.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2448 -9.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9379 -8.8093 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.9379 -8.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0997 -9.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5932 -9.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1752 -8.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8018 -9.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4330 -8.8330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0596 -9.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6907 -8.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3174 -9.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9484 -8.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5751 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2062 -8.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8373 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4684 -8.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4161 -9.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2899 -9.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5706 -9.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7114 -8.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7145 -8.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0551 -9.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5441 -9.1845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1151 -9.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1151 -10.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4006 -10.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6862 -10.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6862 -9.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4007 -8.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8296 -8.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9717 -10.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8296 -7.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 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 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 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 50 2 0 0 0 0 50 56 1 0 0 0 0 53 57 1 0 0 0 0 58 56 2 0 0 0 0 49 56 1 0 0 0 0 M END > CHEM036102 > chemdb > [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20+,21?,22+,26-/m1/s1 > LTVXPVBFJBTNIJ-LLXKUOMWSA-N > C28H40N7O18P3S > 887.64 > 887.136337737 > 18 > 79.09813588291578 > 0 > 10 > 0 > 0 > {[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.01 > -5.224601853758655 > -2.43 > 1 > 4 > -4 > 1.8334044552982194 > 0.8252479560347554 > 4.945959617701819 > 383.8599999999999 > 194.85939999999997 > 21 > 0 > 3.28e+00 g/l > [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > 4-Hydroxybenzoyl-CoA $$$$