Mol:BMCCPUXA0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 1 0 0 0 0 0999 V2000
3.7321 4.5966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 4.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.4275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 1.6185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 4.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 0.8753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9854 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -0.6028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5945 0.0663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5727 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -1.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 -1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 -1.3006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.6519 -2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0678 -0.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8380 -1.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1470 -2.4595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.1959 -2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0981 -2.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4560 -3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4342 -3.6185 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.2263 -4.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6421 -2.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4123 -3.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
12 18 1 6 0 0 0
15 18 1 6 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
15 16 1 0 0 0 0
12 9 1 0 0 0 0
14 17 1 1 0 0 0
1 6 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
5 6 1 0 0 0 0
5 4 2 0 0 0 0
4 9 1 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
6 11 2 0 0 0 0
2 10 2 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
S SKP 7
ID BMCCPUXA0011
NAME dXTP
FORMULA C10H15N4O14P3
EXACTMASS 507.9797
AVERAGEMASS 508.1659
SMILES O=C(N3)Nc(c2C(=O)3)n(cn2)[C@@H](C1)O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01348
M END
