Mol:BMMCTZ--e002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 32 0 0 1 0 0 0 0 0999 V2000 | + | 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 | + | 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 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 | + | 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 | + | 12.9441 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 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 9.2196 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 6.7469 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 | + | 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 | + | 9.9627 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 3.7678 -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 | + | 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 | + | 2.9945 -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 | + | 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 | + | 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 | + | 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 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 8 1 0 0 0 0 |
| − | 17 23 1 0 0 0 0 | + | 17 23 1 0 0 0 0 |
| − | 5 9 1 0 0 0 0 | + | 5 9 1 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 13 15 1 0 0 0 0 | + | 13 15 1 0 0 0 0 |
| − | 14 10 1 0 0 0 0 | + | 14 10 1 0 0 0 0 |
| − | 14 16 1 0 0 0 0 | + | 14 16 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 1 6 2 0 0 0 0 | + | 1 6 2 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 11 18 1 0 0 0 0 | + | 11 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 18 22 1 4 0 0 0 | + | 18 22 1 4 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | S SKP 6 | + | S SKP 6 |
| − | ID BMMCTZ--e002 | + | ID BMMCTZ--e002 |
| − | NAME 2-(2-Methyl-propanoyl)-thiamine diphosphate | + | NAME 2-(2-Methyl-propanoyl)-thiamine diphosphate |
| − | FORMULA C16H27N4O8P2S | + | FORMULA C16H27N4O8P2S |
| − | EXACTMASS 497.1024 | + | EXACTMASS 497.1024 |
| − | AVERAGEMASS 497.4212 | + | 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 | M END | ||
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Revision as of 09:00, 14 March 2009
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 6
ID BMMCTZ--e002
NAME 2-(2-Methyl-propanoyl)-thiamine diphosphate
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
M END
