Mrv0541 02231219202D 69 71 0 0 1 0 999 V2000 24.4927 -11.1430 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.6608 -17.0637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.7211 -18.0217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.4026 -18.7167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.4675 -17.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8542 -16.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9747 -18.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4874 -19.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8338 -16.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9361 -18.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3177 -17.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2232 -18.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4342 -16.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4843 -21.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5489 -20.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4879 -17.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5062 -17.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5819 -18.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1329 -11.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2867 -14.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1662 -12.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0726 -10.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 -14.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8065 -12.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2812 -24.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7763 -21.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7763 -23.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5668 -22.9603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2812 -21.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 -15.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1914 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3119 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0709 -4.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9873 -15.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4324 -10.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7463 -11.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6006 -16.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5529 -12.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6735 -14.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4450 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3847 -6.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5052 -8.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3245 -5.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2517 -7.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1311 -5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5655 -9.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7813 -18.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8668 -13.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3722 -9.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 -16.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9669 -15.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7445 -5.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8650 -7.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6240 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2642 -4.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9855 -9.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0326 -21.0996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0349 -19.7648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8177 -20.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8191 -20.0211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.6860 -10.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7337 -14.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6132 -13.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6257 -10.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2812 -23.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9957 -22.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9957 -22.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2578 -22.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5668 -22.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 61 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 6 37 1 0 0 0 0 7 47 1 0 0 0 0 60 8 1 1 0 0 0 13 34 1 0 0 0 0 59 14 1 1 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 19 61 2 0 0 0 0 20 62 2 0 0 0 0 21 63 2 0 0 0 0 22 64 2 0 0 0 0 23 39 1 0 0 0 0 23 62 1 0 0 0 0 24 38 1 0 0 0 0 24 63 1 0 0 0 0 25 65 1 0 0 0 0 57 26 1 6 0 0 0 26 66 1 0 0 0 0 26 68 1 0 0 0 0 27 67 1 0 0 0 0 27 68 2 0 0 0 0 28 65 1 0 0 0 0 28 69 2 0 0 0 0 29 66 2 0 0 0 0 29 69 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 40 1 0 0 0 0 31 41 1 0 0 0 0 31 52 1 0 0 0 0 32 42 1 0 0 0 0 32 46 1 0 0 0 0 32 53 1 0 0 0 0 33 43 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 62 1 0 0 0 0 35 56 1 0 0 0 0 35 61 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 39 48 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 46 49 1 0 0 0 0 58 47 1 6 0 0 0 48 63 1 0 0 0 0 49 64 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 60 1 0 0 0 0 65 67 2 0 0 0 0 66 67 1 0 0 0 0 M END > FDB022821 > foodb > CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=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/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34?,38-/m1/s1 > NQFYRDGBRBDQQG-ILYQRJAASA-N > C40H70N7O18P3S > 1062.006 > 1061.371088697 > 18 > 104.2400704609998 > 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-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.27 > -0.20309083707534362 > -2.77 > 1 > 3 > -4 > 1.8334045175580367 > 0.8252479626233953 > 4.946045739448114 > 380.6999999999999 > 250.9604000000001 > 33 > 0 > 1.81e+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-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > FDB022821 > Pristanoyl-CoA $$$$