Mol:BMFYB4CAa019
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 0 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 3.9563 -5.0535 0.0000 C 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 2.3601 -2.9435 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 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 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 17.9559 0.6876 0.0000 O 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 17.1856 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 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 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 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 12 2 0 0 0 0 17 16 1 0 0 0 0 16 15 2 0 0 0 0 15 13 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 22 26 1 6 0 0 0 21 22 1 0 0 0 0 19 26 1 6 0 0 0 21 20 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 19 17 1 0 0 0 0 27 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 39 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 40 1 0 0 0 0 36 35 1 0 0 0 0 40 41 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 44 54 1 1 0 0 0 45 55 2 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 49 50 1 0 0 0 0 49 56 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 29 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 2 0 0 0 0 25 28 1 0 0 0 0 53 4 1 0 0 0 0 4 3 1 0 0 0 0 4 8 2 0 0 0 0 3 2 1 0 0 0 0 2 5 2 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 S SKP 7 ID BMFYB4CAa019 NAME 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-methylidene-4-oxobutanoic acid CAS_RN 6008-93-1 FORMULA C26H40N7O19P3S EXACTMASS 879.1312 AVERAGEMASS 879.6188 SMILES C([C@H](C(NCCC(NCCSC(=O)CC(C(O)=O)=C)=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+C00531 M END