Mol:BMMCHC--a013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 58 0 0 1 0 0 0 0 0999 V2000 2.8660 -2.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9444 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0784 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0784 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9444 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8105 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8105 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5536 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1469 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1523 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6765 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4832 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6911 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8251 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0820 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1038 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6047 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7206 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4887 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4347 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5296 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.1174 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9418 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3386 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4565 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2486 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6644 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4784 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8092 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5524 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0661 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1401 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1620 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4928 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2360 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7497 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8237 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8456 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1764 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1983 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5510 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1327 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5365 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 11 2 0 0 0 0 16 15 1 0 0 0 0 15 14 2 0 0 0 0 14 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 21 25 1 6 0 0 0 20 21 1 0 0 0 0 18 25 1 6 0 0 0 20 19 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 18 16 1 0 0 0 0 26 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 38 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 38 39 1 0 0 0 0 35 34 1 0 0 0 0 39 40 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 43 44 1 0 0 0 0 43 53 1 1 0 0 0 44 54 2 0 0 0 0 44 45 1 0 0 0 0 45 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 48 55 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 1 0 0 0 28 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 2 0 0 0 0 24 27 1 0 0 0 0 52 6 1 0 0 0 0 6 2 1 0 0 0 0 6 7 2 0 0 0 0 5 4 2 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 1 5 1 0 0 0 0 4 3 1 0 0 0 0 S SKP 7 ID BMMCHC--a013 NAME S- [2- [3- [ [4- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethyl] furan-2-carbothioic acid CAS_RN 22342-70-7 FORMULA C26H38N7O18P3S EXACTMASS 861.1206 AVERAGEMASS 861.6035 SMILES C([C@H](C(NCCC(NCCSC(c(c4)occ4)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00845 M END