Mrv1652309042000302D 69 71 0 0 1 0 999 V2000 24.0975 -9.6242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8199 -9.2929 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.3943 -10.3158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8157 -10.1688 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3031 -11.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2668 -9.9051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2093 -11.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7260 -10.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3730 -8.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 -8.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4321 -9.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0626 -9.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8781 -10.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5689 -10.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9105 -9.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8283 -11.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1526 -9.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4789 -10.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3269 -9.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9354 -10.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1698 -9.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2618 -12.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2618 -14.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 -12.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0521 -13.8858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 -15.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1649 -10.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0077 -10.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5203 -10.6902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0343 -11.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3045 -10.9464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5180 -12.0251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9729 -10.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4811 -13.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7433 -13.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4811 -13.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 -14.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9903 -10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0521 -13.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9577 -9.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2046 -8.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2372 -10.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7434 -10.6957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6261 -8.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5363 -9.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3792 -9.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7832 -9.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0475 -8.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1149 -9.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3272 -9.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6534 -11.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8006 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3617 -9.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4689 -8.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6935 -9.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2220 -8.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9404 -9.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4117 -10.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8904 -8.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 -9.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6435 -8.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5189 -9.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8332 -10.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3118 -8.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5863 -10.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8506 -9.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2546 -9.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4292 -10.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6760 -9.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 1 68 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 11 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 12 1 0 0 0 0 4 14 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 1 0 0 0 7 30 1 0 0 0 0 8 33 1 0 0 0 0 14 42 1 0 0 0 0 43 16 1 6 0 0 0 19 58 2 0 0 0 0 20 66 2 0 0 0 0 21 67 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 39 1 0 0 0 0 25 37 1 0 0 0 0 25 39 2 0 0 0 0 26 37 1 0 0 0 0 27 58 1 0 0 0 0 27 63 1 0 0 0 0 28 67 1 0 0 0 0 28 69 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 37 2 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 38 50 1 0 0 0 0 38 51 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 43 58 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 59 1 0 0 0 0 57 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 64 1 0 0 0 0 62 66 1 0 0 0 0 63 65 1 0 0 0 0 65 67 1 0 0 0 0 68 69 1 0 0 0 0 M END > CDB005309 > CDB > CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34?,35+,36+,40-/m1/s1 > JYLSVNBJLYCSSW-OPBWFHODSA-N > C41H74N7O17P3S > 1062.049 > 1061.407474203 > 19 > 143 > 110.55287723586108 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid > 3.37 > 2.638854746306238 > -3.34 > 1 > 3 > -4 > 1.8864429258961048 > 0.819156882648989 > 6.4312931947409675 > 370.61000000000007 > 256.0953000000001 > 38 > 0 > 4.91e-01 g/l > (2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid > 0 > CDB005309 > Eicosanoyl-CoA $$$$