Mol:BMCCPUAPt012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 1 0 0 0 0 0999 V2000
3.9563 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -0.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0696 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2036 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2036 -1.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0696 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6788 -0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2721 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2775 -0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8017 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6084 0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8163 1.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9503 2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2071 1.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2290 1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7299 2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8458 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 1.1060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3738 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18 13 1 0 0 0 0
20 18 1 0 0 0 0
18 17 1 0 0 0 0
13 14 2 0 0 0 0
13 12 1 0 0 0 0
20 27 1 6 0 0 0
20 21 1 0 0 0 0
17 16 2 0 0 0 0
14 15 1 0 0 0 0
12 11 2 0 0 0 0
23 27 1 6 0 0 0
21 22 1 0 0 0 0
21 25 1 1 0 0 0
15 10 2 0 0 0 0
15 19 1 0 0 0 0
23 24 1 0 0 0 0
22 26 1 1 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 9 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
9 7 1 0 0 0 0
7 1 1 0 0 0 0
7 8 2 0 0 0 0
1 6 1 0 0 0 0
1 2 2 0 0 0 0
6 5 2 0 0 0 0
2 3 1 0 0 0 0
5 4 1 0 0 0 0
14 16 1 0 0 0 0
11 10 1 0 0 0 0
23 22 1 0 0 0 0
3 4 2 0 0 0 0
S SKP 7
ID BMCCPUAPt012
NAME [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] 2,3-dihydroxybenzoic acid
CAS_RN 56164-09-1
FORMULA C17H18N5O8P
EXACTMASS 451.0892
AVERAGEMASS 451.3274
SMILES Nc(n4)c(n3)c(nc4)n(c3)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OC(=O)c(c2)cccc2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06433
M END
