Mrv1652303262014172D 58 60 0 0 1 0 999 V2000 17.5522 -6.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7237 -7.2341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1042 -5.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6917 -5.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4773 -7.5697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3911 -8.3902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8847 -5.2711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7985 -6.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1717 -7.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5842 -8.5617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1042 -4.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9292 -5.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0042 -8.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9292 -4.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2486 -9.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3417 -5.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4281 -9.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1918 -7.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6917 -3.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8327 -9.7492 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.0257 -9.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6397 -9.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6611 -10.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0925 -10.1553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.7570 -10.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8462 -10.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3388 -9.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9365 -10.9952 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.1160 -11.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0227 -11.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8502 -10.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 -8.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 -8.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 -8.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8943 -8.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -9.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1997 -9.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6847 -10.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5052 -9.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9901 -10.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8106 -10.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6311 -10.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7244 -9.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8968 -11.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 -11.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8407 -9.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 -8.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 -7.5942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 -7.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -7.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -8.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -5.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 -4.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -3.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.9959 0.0000 C 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 53 1 0 0 0 0 55 54 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 M END > BMDB0109605 > bmdb > CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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 > InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25?,29-/m1/s1 > WLDUTYVSAGSKIV-YUXRTGJASA-N > C30H52N7O17P3S > 907.757 > 907.235323499 > 17 > 110 > 85.44095683733656 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(nonanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.63 > -2.51367127614796 > -2.45 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 204.44090000000003 > 27 > 0 > 3.21e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(nonanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0109605 > Nonanoyl-CoA $$$$