Mrv0541 02231220422D 74 76 0 0 1 0 999 V2000 40.4967 -6.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4967 -7.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4386 -6.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3805 -6.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3805 -7.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4386 -8.5364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.4623 -6.5689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8230 -7.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4623 -8.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4386 -5.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0078 -10.5016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.7586 -10.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3725 -9.6631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.3832 -9.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4261 -9.6244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.0006 -11.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7142 -11.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3646 -8.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1901 -8.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6362 -11.0847 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.6362 -10.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7400 -11.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2447 -12.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2659 -8.2462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.2659 -7.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3137 -8.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8744 -9.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3896 -8.2742 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.3896 -7.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4374 -8.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9980 -9.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5706 -8.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2825 -8.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9995 -8.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7114 -8.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4284 -8.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1403 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8573 -8.3188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5692 -8.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2862 -8.3275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0032 -8.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7202 -8.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5246 -9.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5174 -9.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5642 -9.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8602 -7.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7276 -7.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7063 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8536 -8.7005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1532 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8676 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0113 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7257 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4402 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1546 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8690 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5834 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2919 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0004 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7148 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1437 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8581 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5725 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2874 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0019 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7163 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4306 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1392 -8.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1392 -7.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 2 0 0 0 0 49 73 1 0 0 0 0 M END > BMDB0006526 > bmdb > [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38+,39?,40+,44-/m1/s1 > MOYMQYZWIUKGGY-LIEWTTMESA-N > C45H82N7O17P3S > 1118.156 > 1117.470074459 > 17 > 115.69669207532202 > 0 > 9 > 0 > 0 > {[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 4.36 > 3.0612669420336474 > -4.32 > 1 > 3 > -4 > 1.833404517617852 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 273.4559 > 42 > 0 > 5.33e-02 g/l > [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0006526 > Tetracosanoyl-CoA > Lignoceroyl-CoA; Lignoceroyl-Coenzyme A; S-tetracosanoate; S-tetracosanoate CoA; S-tetracosanoate Coenzyme A; S-tetracosanoic acid; Tetracosanoyl-coenzyme A $$$$