Mol:BMCCPUGU0017
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
40 42 0 0 1 0 0 0 0 0999 V2000
3.7321 4.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 4.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 1.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 4.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 0.9580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9854 -0.0202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8514 -0.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5945 0.1490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5727 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -0.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -1.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 0.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 -2.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 -1.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -2.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -3.6848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -3.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 -3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -4.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 0.4763 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0120 -0.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4279 1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1981 0.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 1.0115 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 0.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 1.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5364 1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5145 1.5468 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.3066 0.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 2.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4927 1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20 29 1 0 0 0 0
29 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
1 6 1 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
5 6 1 0 0 0 0
5 4 2 0 0 0 0
9 8 1 0 0 0 0
8 7 2 0 0 0 0
7 5 1 0 0 0 0
4 9 1 0 0 0 0
6 11 2 0 0 0 0
2 10 1 0 0 0 0
12 9 1 0 0 0 0
15 19 1 6 0 0 0
14 15 1 0 0 0 0
12 19 1 6 0 0 0
14 13 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 1 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
32 33 1 0 0 0 0
33 36 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
14 18 1 1 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
23 21 1 0 0 0 0
21 24 1 0 0 0 0
21 18 1 0 0 0 0
21 22 2 0 0 0 0
36 37 1 0 0 0 0
37 39 1 0 0 0 0
37 38 1 0 0 0 0
37 40 2 0 0 0 0
S SKP 7
ID BMCCPUGU0017
NAME Guanosine 3'-diphosphate 5'-triphosphate
FORMULA C10H18N5O20P5
EXACTMASS 682.9233
AVERAGEMASS 683.1404
SMILES NC(N3)=Nc(c2C(=O)3)n(cn2)[C@H](O1)[C@H](O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04494
M END
</pre>
