Mol:BMMCTZ--e012
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
26 27 0 0 0 0 0 0 0 0999 V2000
3.7321 -0.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9128 -1.4987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2437 -2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.8351 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4347 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 -0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 0.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2208 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2153 1.4035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3198 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1108 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2098 1.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6166 2.4216 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.5301 2.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7030 2.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0233 3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
2 7 1 0 0 0 0
4 8 1 0 0 0 0
17 18 1 0 0 0 0
5 9 1 0 0 0 0
9 12 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 10 1 0 0 0 0
14 16 1 0 0 0 0
10 11 1 0 0 0 0
18 19 1 0 0 0 0
11 12 2 0 0 0 0
19 22 1 0 0 0 0
16 17 1 0 0 0 0
22 23 1 0 0 0 0
12 13 1 0 0 0 0
23 24 1 0 0 0 0
1 6 2 0 0 0 0
19 20 2 0 0 0 0
1 2 1 0 0 0 0
19 21 1 0 0 0 0
2 3 2 0 0 0 0
23 25 2 0 0 0 0
3 4 1 0 0 0 0
23 26 1 0 0 0 0
S SKP 7
ID BMMCTZ--e012
NAME TPP
FORMULA C12H19N4O7P2S
EXACTMASS 425.0449
AVERAGEMASS 425.3155
SMILES Cc(n2)nc(N)c(c2)C[n+1](c1)c(C)c(CCOP(O)(=O)OP(O)(O)=O)s1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00068
M END
</pre>
