Mrv0541 02231220422D 55 57 0 0 1 0 999 V2000 23.9235 -4.3691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6465 -4.0378 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2209 -5.0605 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.6422 -4.9138 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.1297 -6.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0935 -4.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0360 -6.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5525 -5.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7616 -5.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1997 -3.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 -3.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8891 -4.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3954 -5.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2586 -4.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7046 -5.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6546 -6.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7371 -4.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9791 -4.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3053 -5.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1532 -4.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9960 -3.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 -7.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 -8.8819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 -7.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -8.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 -9.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9912 -5.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8339 -4.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 -4.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8687 -4.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3470 -5.4349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8610 -6.1015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1312 -5.6913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3447 -6.7699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3450 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7994 -5.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6768 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5699 -8.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 -8.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8167 -5.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5698 -5.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0635 -4.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 -9.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2553 -4.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1535 -4.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4798 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2380 -4.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5022 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6594 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4125 -5.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0808 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5090 -4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2797 -4.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 45 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 31 6 1 6 0 0 0 32 7 1 6 0 0 0 8 36 1 0 0 0 0 9 37 2 0 0 0 0 13 43 1 0 0 0 0 16 42 1 0 0 0 0 20 49 2 0 0 0 0 21 53 2 0 0 0 0 34 22 1 1 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 48 1 0 0 0 0 25 44 1 0 0 0 0 25 48 2 0 0 0 0 26 44 1 0 0 0 0 27 49 1 0 0 0 0 27 51 1 0 0 0 0 28 50 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 0 0 0 0 38 40 1 0 0 0 0 40 44 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 46 1 0 0 0 0 41 47 1 0 0 0 0 42 49 1 0 0 0 0 45 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 30 1 0 0 0 0 55 54 1 0 0 0 0 M END > CHEM036129 > chemdb > CC\C=C\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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22?,26-/m1/s1 > SKDDJNFRAZIJIG-PFNGVMQSSA-N > C27H44N7O17P3S > 863.661 > 863.172723243 > 17 > 77.43492811618935 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3E)-hex-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 0.20 > -5.30289068463302 > -2.38 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 191.75450000000004 > 23 > 0 > 3.63e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(3E)-hex-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > (E)-3-Hexenoyl-CoA > 6599-65-1 $$$$