Mol:BMFYB4ESa003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 54 56 0 0 1 0 0 0 0 0999 V2000 4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9825 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1165 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1165 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9825 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8486 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8486 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5917 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1850 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1904 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7146 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5213 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7292 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8632 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1201 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1419 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6428 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7587 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5268 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4728 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5677 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.1555 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9799 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3767 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4946 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2867 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7025 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5165 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5905 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1042 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2001 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2741 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8837 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 1 6 2 0 0 0 0 1 51 1 0 0 0 0 2 1 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 10 2 0 0 0 0 15 14 1 0 0 0 0 14 13 2 0 0 0 0 13 11 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 20 24 1 6 0 0 0 19 20 1 0 0 0 0 17 24 1 6 0 0 0 19 18 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 17 15 1 0 0 0 0 25 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 37 34 1 0 0 0 0 34 36 2 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 34 33 1 0 0 0 0 38 39 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 52 1 1 0 0 0 43 53 2 0 0 0 0 43 44 1 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 47 54 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 18 22 1 1 0 0 0 19 23 1 1 0 0 0 27 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 2 0 0 0 0 23 26 1 0 0 0 0 2 5 1 0 0 0 0 S SKP 7 ID BMFYB4ESa003 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] (E) -2-methylbut-2-enethioic acid CAS_RN 6247-62-7 FORMULA C26H42N7O17P3S EXACTMASS 849.157 AVERAGEMASS 849.6359 SMILES C([C@H](C(NCCC(NCCSC(C(=CC)C)=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+C03345 M END