Mrv0541 02231219042D 65 67 0 0 1 0 999 V2000 -0.3738 2.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 1.1682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8146 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 0.3972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8146 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 3.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.1838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8069 0.3972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4789 -0.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -0.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 3.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 4.6690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 0.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 -0.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 0.8762 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -0.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 -0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 0.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 -2.5468 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -2.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 -2.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -1.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -2.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -2.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -2.5312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 2.4143 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 7 9 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 M END > FDB022562 > foodb > CCCCCCCCCCCCCCCC(=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/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-TZIIWEFPSA-N > C37H66N7O17P3S > 1005.943 > 1005.344873947 > 17 > 100.18684951322862 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({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 > -0.4952823779663507 > -2.76 > 1 > 3 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 236.64790000000002 > 34 > 0 > 1.74e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB022562 > Palmityl-CoA $$$$