Mol:BMFYS4CAa020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 58 0 0 1 0 0 0 0 0999 V2000 2.6691 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.1024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3164 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6517 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7856 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7856 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6517 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5177 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5177 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2608 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8541 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8596 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3837 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1904 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3984 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5323 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7892 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8110 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2001 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9432 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4569 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5528 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9055 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3119 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4278 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1959 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1419 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2368 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8246 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6490 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0458 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1638 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3717 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9559 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1856 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5165 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2596 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7733 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2438 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 8 2 0 0 0 0 13 12 1 0 0 0 0 12 11 2 0 0 0 0 11 9 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 18 40 1 6 0 0 0 17 18 1 0 0 0 0 15 40 1 6 0 0 0 17 16 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 15 13 1 0 0 0 0 41 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 2 0 0 0 0 46 49 1 0 0 0 0 53 50 1 0 0 0 0 50 52 2 0 0 0 0 50 51 1 0 0 0 0 53 20 1 0 0 0 0 50 49 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 1 0 0 0 25 55 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 16 38 1 1 0 0 0 17 39 1 1 0 0 0 43 42 1 0 0 0 0 42 45 1 0 0 0 0 42 44 2 0 0 0 0 39 42 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 37 2 0 0 0 0 4 33 1 0 0 0 0 1 35 1 0 0 0 0 1 34 2 0 0 0 0 2 1 1 0 0 0 0 2 36 1 6 0 0 0 S SKP 7 ID BMFYS4CAa020 NAME (2S) -4- [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] ethylsulfanyl] -2-hydroxy-4-oxobutanoic acid CAS_RN 52691-41-5 FORMULA C25H40N7O20P3S EXACTMASS 883.1261 AVERAGEMASS 883.6075 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)=O)=O)(C)C)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04348 M END