Mol:BMFYS4ESa001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 54 56 0 0 1 0 0 0 0 0999 V2000 4.6254 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -4.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2872 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9825 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1165 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1165 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9825 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8486 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8486 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5917 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1850 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1904 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7146 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5213 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7292 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8632 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1201 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1419 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6428 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7587 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5268 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4728 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5677 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.1555 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9799 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3767 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4946 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2867 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7025 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5165 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5905 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1042 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2001 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2741 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8837 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 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 51 1 1 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 9 8 2 0 0 0 0 8 7 1 0 0 0 0 7 12 2 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 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 6 1 0 0 0 0 S SKP 7 ID BMFYS4ESa001 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] (3R) -3-hydroxybutanethioic acid CAS_RN 21804-29-5 FORMULA C25H42N7O18P3S EXACTMASS 853.1519 AVERAGEMASS 853.6246 SMILES n(c3N)cnc(c32)n(cn2)[C@@H]([C@@H]1O)O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(O)(=O)OCC([C@@H](O)C(NCCC(NCCSC(C[C@@H](C)O)=O)=O)=O)(C)C)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03561 M END