Mol:BMFYB4HOa001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 57 0 0 1 0 0 0 0 0999 V2000 4.3904 -3.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -4.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -4.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7475 -2.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8815 -2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8815 -1.1412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7475 -0.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6136 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6136 -2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3567 -0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9500 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9554 0.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4796 -2.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2863 1.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4942 2.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6282 2.5582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8851 1.8891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9069 2.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4078 2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5237 3.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2918 0.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2378 1.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3327 4.1405 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.9205 3.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7449 4.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1417 4.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2596 1.5618 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.0517 0.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4675 2.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2815 1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6124 1.0265 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.3555 0.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9432 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9651 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2959 -0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0391 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6268 -0.9950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6487 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9795 -1.5302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0014 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3323 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 -2.6007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -2.9280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9358 -1.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3396 0.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 -0.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35 36 2 0 0 0 0 11 10 1 0 0 0 0 35 38 1 0 0 0 0 15 14 2 0 0 0 0 38 39 1 0 0 0 0 19 20 1 0 0 0 0 39 40 1 0 0 0 0 19 23 1 1 0 0 0 40 43 1 0 0 0 0 21 25 1 6 0 0 0 43 44 1 0 0 0 0 12 13 1 0 0 0 0 44 45 1 0 0 0 0 10 9 2 0 0 0 0 45 46 1 0 0 0 0 20 24 1 1 0 0 0 46 47 1 0 0 0 0 21 22 1 0 0 0 0 47 48 1 0 0 0 0 13 8 2 0 0 0 0 48 49 1 0 0 0 0 13 17 1 0 0 0 0 49 50 1 0 0 0 0 22 26 1 0 0 0 0 43 53 1 1 0 0 0 12 14 1 0 0 0 0 44 54 2 0 0 0 0 20 21 1 0 0 0 0 9 8 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 26 31 1 0 0 0 0 40 42 1 0 0 0 0 18 16 1 0 0 0 0 40 41 1 0 0 0 0 31 34 1 0 0 0 0 52 1 1 0 0 0 0 16 11 1 0 0 0 0 1 2 1 0 0 0 0 34 35 1 0 0 0 0 2 3 1 0 0 0 0 16 15 1 0 0 0 0 3 6 1 0 0 0 0 31 33 1 0 0 0 0 3 5 1 0 0 0 0 19 18 1 0 0 0 0 3 4 1 0 0 0 0 35 37 1 0 0 0 0 24 27 1 0 0 0 0 18 25 1 6 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 27 30 2 0 0 0 0 11 12 2 0 0 0 0 27 29 1 0 0 0 0 1 7 2 0 0 0 0 48 55 2 0 0 0 0 S SKP 7 ID BMFYB4HOa001 NAME [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methyl [hydroxy- [3-hydroxy-4- [ [3-hydroxy-3- [2- (3-hydroxy-3-methylbutyl) sulfanylethylamino] propyl] amino] -2,2-dimethyl-4-oxobutoxy] phosphoryl] hydrogen phosphate CAS_RN 6711-29-1 FORMULA C26H44N7O18P3S EXACTMASS 867.1676 AVERAGEMASS 867.6512 SMILES C([C@H](C(NCCC(NCCSC(CC(C)(C)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+C05998 M END