Mol:BMFYS6ESa001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 58 0 0 1 0 0 0 0 0999 V2000 6.2727 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -4.1024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6473 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7638 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7638 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2390 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8322 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8377 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3619 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1686 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3765 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5105 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7673 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7892 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2901 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4060 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1741 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1201 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2150 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8028 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6272 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0240 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1419 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9340 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3498 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1638 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4946 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2378 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7515 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9214 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4351 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5309 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2219 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 -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 38 2 0 0 0 0 36 37 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 43 1 0 0 0 0 41 42 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 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 1 0 0 0 S SKP 7 ID BMFYS6ESa001 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] (3S) -3-hydroxyhexanethioic acid CAS_RN 79171-47-4 FORMULA C27H46N7O18P3S EXACTMASS 881.1832 AVERAGEMASS 881.6778 SMILES C([C@H](C(NCCC(NCCSC(C[C@H](CCC)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+C05268 M END