Mrv1652309042000362D 71 73 0 0 0 0 999 V2000 -29.9186 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2042 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.4897 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7752 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0607 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3463 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6318 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9173 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2029 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4884 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7739 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.0595 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3450 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6305 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9160 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2016 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4871 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7726 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0582 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3437 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6292 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9147 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9147 7.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2003 8.9177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.4858 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7713 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0569 8.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3424 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3424 9.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6279 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9134 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1990 8.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 9.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7700 8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7700 7.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 8.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4681 9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 9.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 8.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 9.3302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 8.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 9.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 9.3302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 8.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 8.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 9.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 8.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 9.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 8.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 7.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 7.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 8.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 7.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 7.8001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 8.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 8.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 8.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 8.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 9.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 9.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 10.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 10.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 10.6670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 9.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 9.7109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 10.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 10.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 7.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 8.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 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 > YMDB16242 > YMDB > CCCCCCCCCCCCCCCCCCCCCC(=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/C43H78N7O17P3S/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/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58) > NDDZLVOCGALPLR-UHFFFAOYSA-N > C43H78N7O17P3S > 1090.11 > 1089.438776248 > 17 > 149 > 114.62644944911558 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 3.88 > 3.2657213688520415 > -3.81 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 363.63 > 264.2539 > 40 > 0 > 1.68e-01 g/l > [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > YMDB16242 > Docosanoyl-CoA $$$$