Mol:BMCCPUADf011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 1 0 0 0 0 0999 V2000
2.9781 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7825 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -1.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7825 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6485 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6485 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3916 -0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9849 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9904 -0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5145 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3212 0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5292 1.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6631 2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9200 1.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9418 1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 0.8981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4427 2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5586 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3267 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 22 1 0 0 0 0
1 23 2 0 0 0 0
2 1 1 0 0 0 0
2 24 2 0 0 0 0
4 20 1 0 0 0 0
20 21 1 0 0 0 0
16 15 1 0 0 0 0
15 27 1 6 0 0 0
18 27 1 6 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
18 19 1 0 0 0 0
15 13 1 0 0 0 0
17 26 1 1 0 0 0
16 25 1 1 0 0 0
19 20 1 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
8 13 1 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
10 14 1 0 0 0 0
S SKP 7
ID BMCCPUADf011
NAME (2S,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methyl- (4-hydroxy-3,4-dioxobutyl) -methylsulfanium
CAS_RN 56133-34-7
FORMULA C15H20N5O6S
EXACTMASS 398.1134
AVERAGEMASS 398.4154
SMILES OC(=O)C(=O)CCS(C)C[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04425
M END
