Mrv1652309042000392D 65 67 0 0 1 0 999 V2000 15.7709 -19.0510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1035 -18.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5158 -19.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4359 -19.0510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6909 -19.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0008 -20.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7677 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3104 -23.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -23.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3388 -21.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5959 -22.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3388 -21.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 -21.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -20.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0532 -19.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 -18.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3388 -19.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7514 -18.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -19.7919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9098 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7677 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4178 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0678 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5928 -18.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5928 -20.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2428 -18.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2428 -20.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5928 -19.3794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2428 -19.3794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6512 -18.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2059 -20.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3809 -21.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0309 -21.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2059 -21.3282 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2059 -22.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5554 -18.7961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1687 -19.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8910 -18.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8831 -18.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1687 -20.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7116 -18.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5976 -19.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8831 -20.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5976 -20.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3120 -18.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4823 -23.0920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9113 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6258 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3403 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0547 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7692 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4837 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1981 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9126 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6271 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1969 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1969 -24.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0561 -23.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3417 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4848 -23.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7705 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1992 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9135 -23.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 58 1 0 0 0 0 58 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 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 58 59 2 0 0 0 0 61 60 1 0 0 0 0 57 61 1 0 0 0 0 63 62 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 60 63 1 0 0 0 0 M END > YMDB00527 > YMDB > CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 > MNBKLUUYKPBKDU-BBECNAHFSA-N > C37H66N7O17P3S > 1005.943 > 1005.344873947 > 17 > 131 > 102.20039465235277 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 2.35 > 0.5983093788520426 > -2.76 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 236.6479 > 34 > 0 > 1.74e+00 g/l > palmitoyl-coa > 0 > YMDB00527 > palmitoyl-CoA > Coenzyme A, S-hexadecanoate; hexadecanoyl CoA; hexadecanoyl Coenzyme A; hexadecanoyl-coa; palmitoyl CoA; palmitoyl coenzyme a; Palmitoyl-CoA; Palmitoyl-CoA (n-C16:0CoA); palmitoyl-Coenzyme A; Palmityl-CoA; Palmityl-Coenzyme A; s-hexadecanoate; s-hexadecanoate CoA; s-hexadecanoate Coenzyme A; s-hexadecanoic acid; s-palmitoylcoenzyme a $$$$