Mrv1533007131517152D 64 67 0 0 1 0 999 V2000 14.5892 17.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7642 16.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 17.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 16.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 17.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 15.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6043 17.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3188 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4609 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7465 17.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1780 16.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8912 16.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3493 18.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7087 19.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 16.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8925 16.9311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8899 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 17.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0144 19.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1982 17.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6461 16.5955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4622 17.3436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7681 20.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9282 18.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7478 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7857 17.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1767 16.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8544 20.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1754 17.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0333 17.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4356 19.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5956 18.3634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2608 20.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1212 18.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 15.6936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8899 16.1061 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3175 18.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0187 17.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4622 18.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7478 16.1061 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.6525 15.8496 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.7566 14.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5915 14.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3366 17.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1616 15.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7326 17.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9076 15.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4635 16.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6056 16.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9787 17.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8177 15.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0346 16.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2046 15.2365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7491 16.5186 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.3201 16.5186 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 16.9311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.9356 16.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4938 16.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4746 17.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4622 16.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6095 17.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 17 3 2 0 0 0 0 17 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 2 0 0 0 0 18 7 1 0 0 0 0 19 13 1 1 0 0 0 20 9 1 0 0 0 0 21 8 1 0 0 0 0 24 19 1 0 0 0 0 24 23 1 0 0 0 0 26 22 2 0 0 0 0 27 22 1 0 0 0 0 28 25 1 0 0 0 0 29 23 1 0 0 0 0 30 1 1 0 0 0 0 30 2 1 0 0 0 0 30 14 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 11 1 4 0 0 0 32 20 2 0 0 0 0 33 10 1 4 0 0 0 33 28 2 0 0 0 0 34 15 2 0 0 0 0 34 26 1 0 0 0 0 35 15 1 0 0 0 0 35 27 2 0 0 0 0 36 16 2 0 0 0 0 36 22 1 0 0 0 0 37 16 1 0 0 0 0 37 27 1 0 0 0 0 29 37 1 1 0 0 0 38 18 1 0 0 0 0 39 20 1 0 0 0 0 40 21 2 0 0 0 0 23 41 1 6 0 0 0 25 42 1 1 0 0 0 43 28 1 0 0 0 0 51 13 1 0 0 0 0 52 14 1 0 0 0 0 53 19 1 0 0 0 0 53 29 1 0 0 0 0 24 54 1 1 0 0 0 56 44 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 12 1 0 0 0 0 59 21 1 0 0 0 0 19 60 1 6 0 0 0 23 61 1 1 0 0 0 24 62 1 1 0 0 0 25 63 1 1 0 0 0 29 64 1 6 0 0 0 M CHG 4 38 -1 39 -1 43 -1 44 -1 M END > CHEM042350 > chemdb > [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC1=CC=C([O-])C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O > InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 > KGYNXBHEANIYOS-FUEUKBNZSA-J > C30H40N7O18P3S > 911.66 > 911.138533964 > 20 > 99 > 82.36135178527338 > 0 > 6 > -4 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate > 0.74 > -2.310894283636212 > -2.09 > 1 > 4 > -4 > 1.8950665196657317 > 0.8199610058495637 > 4.8971798829053625 > 402.1600000000001 > 235.08440000000007 > 23 > 0 > 8.01e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate > 0 > p-dihydrocoumaroyl-CoA $$$$