Mol:BMMCTZ--e003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 33 0 0 1 0 0 0 0 0999 V2000
12.9441 0.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 1.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0781 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0781 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6762 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2121 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2414 -0.1029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2196 0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3241 1.0995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.4106 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2027 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 -0.5641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
9.7548 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4980 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2901 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4490 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9138 -0.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1646 0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 -0.6458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 -1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -1.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 -1.3503 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -2.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -0.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.2458 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 24 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
24 25 1 0 0 0 0
11 12 2 0 0 0 0
25 28 1 0 0 0 0
16 17 1 0 0 0 0
28 29 1 0 0 0 0
12 13 1 0 0 0 0
29 31 1 0 0 0 0
1 6 2 0 0 0 0
25 26 2 0 0 0 0
1 2 1 0 0 0 0
25 27 1 0 0 0 0
2 3 2 0 0 0 0
29 30 2 0 0 0 0
3 4 1 0 0 0 0
29 32 1 0 0 0 0
11 18 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 4 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 21 1 0 0 0 0
S SKP 7
ID BMMCTZ--e003
NAME 2- [3- [(4-Amino-2-methylpyrimidin-5-yl) methyl] -2- (1-hydroxy-3-methylbutyl) -4-methyl-1,3-thiazol-3-ium-5-yl] ethyl phosphono hydrogen
CAS_RN 882004-57-1
FORMULA C17H29N4O8P2S
EXACTMASS 511.1181
AVERAGEMASS 511.4478
SMILES CC(C)CC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1
SMILES CC(C)CC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1
M END
