Mol:BMCCPUAPq005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 35 0 0 1 0 0 0 0 0999 V2000
2.6691 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -0.7076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.3164 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 0.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -1.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0989 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2328 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2328 -1.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0989 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9649 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9649 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7080 -0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3013 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3068 -0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8309 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6376 0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8456 1.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9795 2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2364 1.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2582 1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7591 2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8750 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6431 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6110 1.1060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.4031 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8189 2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6328 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 0.5708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7068 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 13 2 0 0 0 0
21 22 1 0 0 0 0
13 12 1 0 0 0 0
22 26 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 11 1 0 0 0 0
13 17 1 0 0 0 0
31 32 2 0 0 0 0
31 30 1 0 0 0 0
31 33 1 0 0 0 0
7 31 1 0 0 0 0
18 16 1 0 0 0 0
4 1 1 0 0 0 0
11 10 1 0 0 0 0
1 2 1 0 0 0 0
10 9 2 0 0 0 0
2 3 1 0 0 0 0
3 7 1 0 0 0 0
9 8 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 4 0 0 0
19 18 1 0 0 0 0
18 25 1 6 0 0 0
21 25 1 6 0 0 0
30 27 1 0 0 0 0
27 26 1 0 0 0 0
27 29 1 0 0 0 0
27 28 2 0 0 0 0
21 20 1 0 0 0 0
20 24 1 1 0 0 0
20 19 1 0 0 0 0
19 23 1 1 0 0 0
S SKP 7
ID BMCCPUAPq005
NAME 3- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxypropanoic acid
CAS_RN 96079-51-5
FORMULA C13H19N5O13P2
EXACTMASS 515.0454
AVERAGEMASS 515.2633
SMILES OC(=O)C(O)COP(O)(=O)OP(O)(=O)OC[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+C02509
M END
