Mrv1652307191923442D 71 73 0 0 0 0 999 V2000 -18.3321 6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3321 7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0466 7.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0466 8.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7611 9.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4755 8.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1900 9.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9045 8.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9045 7.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6190 7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6190 6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9045 6.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9045 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1900 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4755 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7611 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0466 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3321 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6177 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9032 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1887 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4742 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4742 4.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7598 5.3851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.0453 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3308 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6164 4.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9019 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9019 6.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4729 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7585 4.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0440 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0440 6.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3295 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3295 4.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6151 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2026 4.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0276 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 5.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 5.7976 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 5.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 6.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 5.7976 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 5.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 5.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 5.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 4.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 3.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 4.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 4.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 4.2676 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 5.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 4.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 4.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 5.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 6.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 7.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 7.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 6.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 6.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 6.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 6.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 3.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 4.5225 0.0000 O 0 0 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 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 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 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 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 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 51 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 54 49 1 0 0 0 0 62 58 1 0 0 0 0 66 61 1 0 0 0 0 68 42 1 0 0 0 0 69 45 1 0 0 0 0 70 56 1 0 0 0 0 71 56 1 0 0 0 0 M END > BMDB0006267 > bmdb > CCC=CCC=CCC=CCC=CCC=CCCCCCC(=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=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58) > NDRVWKXEWNMEEO-UHFFFAOYSA-N > C43H68N7O17P3S > 1080.03 > 1079.360525926 > 17 > 139 > 107.90535822354997 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 3.79 > 1.4561130855187043 > -3.62 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 363.63 > 269.83690000000007 > 35 > 0 > 2.61e-01 g/l > [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0006267 > Clupanodonyl CoA > 7,10,13,16,19-all-cis-docosapentaenoyl-CoA; 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl-CoA; all-cis-7,10,13,16,19-docosapentaenoyl-CoA; cis-7,10,13,16,19-docosapentanenoyl CoA; docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA; DPA (20:5w-3) CoA $$$$