Mrv0541 02231219112D 63 65 0 0 1 0 999 V2000 -0.4529 3.4426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 2.0085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8912 3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 4.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 1.2370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4761 2.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 4.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 3.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 4.6965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 1.2370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5577 0.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 2.0212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6166 4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 0.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 4.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 5.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 0.6499 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 1.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 1.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 1.7150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 2.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 1.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -1.7066 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 -2.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1851 -1.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -1.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 -1.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -2.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -2.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -1.6396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -0.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3131 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7387 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7387 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 -2.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -2.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -2.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -2.7592 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 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 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 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 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 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 M END > YMDB00099 > YMDB > CCCCCCCCCCCCCC(=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/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1 > DUAFKXOFBZQTQE-XVDJLSDJSA-N > C35H62N7O17P3S > 977.89 > 977.313573819 > 17 > 96.43111318115857 > 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-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.84 > -1.384419707966352 > -2.65 > 1 > 3 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 227.44590000000002 > 32 > 0 > 2.21e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > YMDB00099 > Tetradecanoyl-CoA > 2-Hydroxybutane-1,2,4-tricarboxylate; 3-hydroxy-3-carboxyadipate; Homocitrate; Myristoyl-CoA; Myristoyl-coenzyme A; n-C14:0CoA; n-C14:0Coenzyme A; S-Tetradecanoyl-coenzyme A; Tetradecanoyl CoA; Tetradecanoyl Coenzyme A; Tetradecanoyl-coenzyme A $$$$