Mrv2104 05272302182D 72 74 0 0 0 0 999 V2000 12.7580 -12.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0436 -12.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 -12.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -12.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9001 -12.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9001 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 -15.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9001 -15.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9001 -16.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -16.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 -16.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0436 -16.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7580 -16.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7580 -15.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4725 -15.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4725 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1870 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9014 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6159 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6159 -12.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3304 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0449 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0449 -12.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7593 -14.2148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4738 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1883 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9027 -13.8023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6172 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6172 -15.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3317 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0462 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7606 -13.8023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4751 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4751 -15.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1896 -13.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1896 -12.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9040 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4915 -14.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3165 -13.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6185 -14.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 -14.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0474 -14.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.6349 -15.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7619 -15.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4764 -14.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.8889 -15.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1909 -14.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9053 -14.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6198 -14.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 -13.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0929 -12.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2645 -12.0353 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.0714 -12.2068 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 29.4575 -11.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 -11.2283 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 31.5130 -13.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8486 -12.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9255 -13.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3735 -14.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 -14.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1585 -14.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9655 -14.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5175 -15.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3245 -15.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2626 -15.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4556 -16.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9036 -15.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0517 -13.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2980 -13.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0639 -13.9128 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.4599 -13.9128 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 4 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 50 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 62 68 1 0 0 0 0 63 69 1 0 0 0 0 69 70 2 0 0 0 0 61 70 1 0 0 0 0 46 71 1 0 0 0 0 43 72 1 0 0 0 0 M CHG 4 54 -1 56 -1 71 -1 72 -1 M END > NP0339835 > NP-MRD > CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N > InChI=1/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4 > SLYKKQSPRFJDAF-UHFFFAOYNA-J > C43H62N7O18P3S > 1089.98 > 1089.310684672 > 18 > 134 > 105.80529485501344 > 0 > 5 > -4 > 0 > 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosa-7,10,13,16,19-pentaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > 0.6047113704157058 > 1 > 3 > -4 > 0.9219272969633298 > 0.8257565644634357 > 4.8870523069133185 > 392.0199999999999 > 266.04330000000016 > 35 > 0 > 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosa-7,10,13,16,19-pentaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > NP0339835 > 3-oxo-docosapentaenoyl-CoA $$$$