Mrv0541 02231220382D 66 68 0 0 1 0 999 V2000 19.8946 -4.5204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -4.1891 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1920 -5.2118 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6133 -5.0650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1009 -6.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -4.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -6.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5236 -5.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 -3.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -3.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -4.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -4.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6757 -5.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3665 -5.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -4.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6258 -6.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 -4.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2764 -5.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -4.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1539 -5.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9671 -3.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7326 -5.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -7.7053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -9.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -7.5441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -8.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -10.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9623 -5.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8049 -5.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -5.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8320 -6.2527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1024 -5.8426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3158 -6.9211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7706 -5.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -7.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 -8.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -8.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -9.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 -5.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5408 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0347 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -7.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1247 -4.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4509 -6.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3332 -4.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0015 -3.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5801 -3.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7545 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2092 -5.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9118 -4.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4228 -3.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1587 -4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1759 -3.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4904 -4.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8441 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7373 -4.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5972 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6305 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3836 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0691 -4.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2656 -3.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3160 -4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0519 -4.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6477 -4.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2264 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 64 1 0 0 0 0 1 66 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 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 11 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 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 14 41 1 0 0 0 0 16 40 1 0 0 0 0 19 49 2 0 0 0 0 20 60 2 0 0 0 0 21 63 2 0 0 0 0 22 64 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 42 1 0 0 0 0 26 38 1 0 0 0 0 26 42 2 0 0 0 0 27 38 1 0 0 0 0 28 49 1 0 0 0 0 28 58 1 0 0 0 0 29 63 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 49 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 50 52 1 0 0 0 0 51 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 60 1 0 0 0 0 57 61 1 0 0 0 0 58 59 1 0 0 0 0 59 63 1 0 0 0 0 60 62 1 0 0 0 0 62 64 1 0 0 0 0 65 66 1 0 0 0 0 M END > M2MDB000669 > M2MDB > CCCCCCCCCCCCCC(=O)CC(=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=C(N)N=CN=C12 > InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1 > NQMPLXPCRJOSHL-TZIIWEFPSA-N > C37H64N7O18P3S > 1019.926 > 1019.324138505 > 18 > 99.31337315022088 > 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-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.96 > -1.1625657423679936 > -2.70 > 1 > 3 > -4 > 1.8334045157335392 > 0.8252479623287816 > 4.946041888096896 > 380.6999999999998 > 237.34110000000004 > 34 > 0 > 2.01e+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-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > ECMDB06402 > 3-Oxohexadecanoyl-CoA $$$$