Mrv0541 02231220402D 57 60 0 0 1 0 999 V2000 22.3229 -9.6336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -9.3024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.6203 -10.3251 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.0415 -10.1783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 -11.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4928 -9.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 -11.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9518 -10.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5990 -8.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4337 -8.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2884 -9.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7947 -10.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6579 -9.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6640 -10.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0539 -11.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1364 -9.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3784 -9.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0071 -10.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5525 -9.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3953 -9.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1609 -10.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 -12.8186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 -14.1463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 -12.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -13.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 -15.1325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3905 -10.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2332 -10.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 -10.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2602 -11.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5306 -10.9558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7440 -12.0344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1988 -10.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 -13.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 -13.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 -13.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2159 -10.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9690 -10.7051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4628 -10.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 -14.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5528 -9.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8790 -11.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -13.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6373 -10.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0587 -10.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8118 -10.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4801 -9.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9014 -9.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6545 -10.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0760 -9.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7442 -9.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4973 -9.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1656 -9.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5821 -10.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9187 -9.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3353 -10.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0034 -10.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 12 39 1 0 0 0 0 38 15 1 6 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 40 1 0 0 0 0 25 43 2 0 0 0 0 26 40 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 2 0 0 0 0 55 57 2 0 0 0 0 56 57 1 0 0 0 0 M END > BMDB0006503 > 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=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1 > InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 > ZIGIFDRJFZYEEQ-CECATXLMSA-N > C29H42N7O17P3S > 885.667 > 885.157073179 > 17 > 79.56336726521648 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-phenylacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.03 > -5.140871050299685 > -2.44 > 1 > 4 > -4 > 1.8334045176178515 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 196.92990000000003 > 22 > 0 > 3.19e+00 g/l > phenylacetyl-coa > 0 > BMDB0006503 > Phenylacetyl-CoA $$$$