Mol:BMMCTZ--e002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 32 0 0 1 0 0 0 0 0999 V2000
12.9441 -0.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 1.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0781 1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0781 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6762 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 2.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2121 1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2414 -0.5252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2196 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3241 0.6772 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.4106 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2027 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 -0.9865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
9.7548 -1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4980 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8038 -2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9138 -0.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1646 -0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 -1.0682 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 -1.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -0.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 -1.7727 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -2.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -0.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.6681 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 23 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
23 24 1 0 0 0 0
11 12 2 0 0 0 0
24 27 1 0 0 0 0
16 17 1 0 0 0 0
27 28 1 0 0 0 0
12 13 1 0 0 0 0
28 30 1 0 0 0 0
1 6 2 0 0 0 0
24 25 2 0 0 0 0
1 2 1 0 0 0 0
24 26 1 0 0 0 0
2 3 2 0 0 0 0
28 29 2 0 0 0 0
3 4 1 0 0 0 0
28 31 1 0 0 0 0
11 18 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 4 0 0 0
19 21 1 0 0 0 0
19 20 1 0 0 0 0
S SKP 7
ID BMMCTZ--e002
NAME 2- [3- [(4-Amino-2-methylpyrimidin-5-yl) methyl] -2- (1-hydroxy-2-methylpropyl) -4-methyl-1,3-thiazol-3-ium-5-yl] ethyl phosphono hydrogen phosphate
CAS_RN 882004-58-2
FORMULA C16H27N4O8P2S
EXACTMASS 497.1024
AVERAGEMASS 497.4212
SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(O)C(C)C)sc(CCOP(O)(=O)OP(O)(O)=O)1
SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(O)C(C)C)sc(CCOP(O)(=O)OP(O)(O)=O)1
M END
