Mrv1652305171802312D 75 77 0 0 0 0 999 V2000 -32.6366 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.9222 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.2077 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4932 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.7788 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.0643 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.3498 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.6353 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.9209 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2064 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4919 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7775 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0630 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3485 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6340 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9196 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2051 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4906 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7762 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0617 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3472 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6328 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9183 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2038 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4893 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7749 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7749 8.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0604 9.8008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.3459 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6315 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9170 9.3883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2025 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2025 10.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4880 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7736 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0591 9.3883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3446 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3446 10.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 9.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 8.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3282 10.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 10.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 9.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 10.2133 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 9.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 10.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 10.2133 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 9.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 9.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 10.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 9.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 10.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 9.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 8.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 8.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 8.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 8.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 8.6832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 9.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 9.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 8.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 9.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 10.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 10.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 11.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 11.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 11.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 10.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 10.5940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 10.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 10.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 7.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 8.9382 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 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 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 2 0 0 0 0 49 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 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 55 62 1 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 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 58 53 1 0 0 0 0 66 62 1 0 0 0 0 70 65 1 0 0 0 0 72 46 1 0 0 0 0 73 49 1 0 0 0 0 74 60 1 0 0 0 0 75 60 1 0 0 0 0 M END > BMDB0006459 > bmdb > CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62) > FHLYYFPJDVYWQH-UHFFFAOYSA-N > C47H86N7O17P3S > 1146.22 > 1145.501376505 > 17 > 161 > 123.26099377549292 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 4.87 > 5.043996028852042 > -4.67 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 363.63 > 282.6579000000001 > 44 > 0 > 2.48e-02 g/l > [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0006459 > Hexacosanoyl-CoA > C26:0 CoA; C26:0 Coenzyme A $$$$