Mrv1652307191923392D 67 69 0 0 1 0 999 V2000 -0.3032 2.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 0.7049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7470 2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.0682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7470 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 1.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 3.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 0.7162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7355 -0.0682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4092 -0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 4.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -0.6556 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 0.4131 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 0.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -1.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -1.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 1.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0404 0.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -3.0126 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -2.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 -2.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -2.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -2.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 -3.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 -2.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -3.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -2.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -2.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -3.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 -2.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.9974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -2.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -2.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 4.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 4.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 4.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 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 49 51 2 0 0 0 0 50 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 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 M END > FDB022431 > foodb > CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34?,38-/m1/s1 > SIARJEKBADXQJG-KBEKLFCESA-N > C39H70N7O17P3S > 1033.996 > 1033.376174075 > 17 > 137 > 104.62635461366963 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.86 > 1.487446708852041 > -3.04 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 245.84990000000002 > 36 > 0 > 9.47e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > FDB022431 > Stearoyl-CoA $$$$