Mrv1652305221921002D 60 62 0 0 1 0 999 V2000 -2.3503 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 23.9547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9784 23.3416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 22.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8068 24.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 24.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 16 12 1 1 0 0 0 17 8 1 0 0 0 0 18 7 1 0 0 0 0 21 16 1 0 0 0 0 21 20 1 0 0 0 0 23 19 2 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 26 20 1 0 0 0 0 27 2 1 0 0 0 0 27 3 1 0 0 0 0 27 13 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 10 1 4 0 0 0 29 17 2 0 0 0 0 30 9 1 4 0 0 0 30 25 2 0 0 0 0 31 14 2 0 0 0 0 31 23 1 0 0 0 0 32 14 1 0 0 0 0 32 24 2 0 0 0 0 33 15 2 0 0 0 0 33 19 1 0 0 0 0 34 15 1 0 0 0 0 34 24 1 0 0 0 0 26 34 1 1 0 0 0 35 17 1 0 0 0 0 36 18 2 0 0 0 0 20 37 1 6 0 0 0 38 22 1 0 0 0 0 39 25 1 0 0 0 0 47 12 1 0 0 0 0 48 13 1 0 0 0 0 49 16 1 0 0 0 0 49 26 1 0 0 0 0 21 50 1 1 0 0 0 52 40 1 0 0 0 0 52 41 1 0 0 0 0 52 42 2 0 0 0 0 52 50 1 0 0 0 0 53 43 1 0 0 0 0 53 44 2 0 0 0 0 53 47 1 0 0 0 0 53 51 1 0 0 0 0 54 45 1 0 0 0 0 54 46 2 0 0 0 0 54 48 1 0 0 0 0 54 51 1 0 0 0 0 55 11 1 0 0 0 0 55 18 1 0 0 0 0 16 56 1 6 0 0 0 20 57 1 1 0 0 0 21 58 1 1 0 0 0 59 22 1 0 0 0 0 26 60 1 6 0 0 0 M END > FDB023074 > foodb > [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCCCC)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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22?,26-/m1/s1 > OEXFMSFODMQEPE-ZOGSZLKASA-N > C27H46N7O17P3S > 865.677 > 865.188373307 > 17 > 101 > 79.60594032695674 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 0.31 > -3.8473772711479604 > -2.18 > 1 > 3 > -4 > 1.900120734776185 > 0.8209787813398224 > 4.006053268556904 > 363.6299999999999 > 190.63790000000006 > 24 > 0 > 5.70e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB023074 > Hexanoyl-CoA $$$$