Mol:BMFYS5CAa016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 58 0 0 1 0 0 0 0 0999 V2000 2.9781 -4.3701 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 4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.0917 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 3.2872 -5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -4.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7638 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7638 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2390 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8322 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8377 0.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3619 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1686 1.4516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3765 2.4298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5105 2.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7673 2.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7892 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2901 2.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4060 3.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1741 1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1201 1.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2150 4.5121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8028 3.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6272 5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0240 5.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1419 1.9333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9340 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3498 2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1638 2.1412 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 18.2378 0.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7515 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9214 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4351 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 -0.6234 0.0000 C 0 0 2 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 12.8618 -1.1587 0.0000 N 0 0 0 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 C 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 N 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 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.5564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 -1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2219 0.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 -0.5349 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 30 1 0 0 0 0 28 31 2 0 0 0 0 25 28 1 0 0 0 0 2 3 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 53 1 0 0 0 0 1 7 1 0 0 0 0 S SKP 7 ID BMFYS5CAa016 NAME (E) -5- [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] -5-oxopent-3-enoic acid CAS_RN 6712-05-6 FORMULA C26H40N7O19P3S EXACTMASS 879.1312 AVERAGEMASS 879.6188 SMILES C([C@H](C(NCCC(NCCSC(C=CCC(O)=O)=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+C02411 M END