Mol:BMMCTZ--e005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 30 0 0 1 0 0 0 0 0999 V2000 | + | 29 30 0 0 1 0 0 0 0 0999 V2000 |
| − | 3.7321 -0.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -1.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -3.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.9128 -1.2217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9128 -1.2217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.2437 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2437 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -1.5581 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -1.5581 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 6.4347 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4347 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.4128 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4128 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6915 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6915 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.8195 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8195 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.8141 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.8141 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.4516 -2.9430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 7.4516 -2.9430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 6.7084 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7084 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.4026 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4026 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2208 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2208 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2153 1.6805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2153 1.6805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.3198 0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.3198 0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.1108 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.1108 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.2098 1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2098 1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6166 2.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6166 2.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5301 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5301 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7030 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7030 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.0233 3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.0233 3.6121 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 21 1 0 0 0 0 | + | 17 21 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 |
| − | 11 18 1 0 0 0 0 | + | 11 18 1 0 0 0 0 |
| − | 14 10 1 0 0 0 0 | + | 14 10 1 0 0 0 0 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 14 16 1 0 0 0 0 | + | 14 16 1 0 0 0 0 |
| − | 18 19 1 4 0 0 0 | + | 18 19 1 4 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 1 6 2 0 0 0 0 | + | 1 6 2 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCTZ--e005 | + | ID BMMCTZ--e005 |
| − | NAME 2-(Hydroxyethyl)-thiamine diphosphate | + | NAME 2-(Hydroxyethyl)-thiamine diphosphate |
| − | FORMULA C14H23N4O8P2S | + | FORMULA C14H23N4O8P2S |
| − | EXACTMASS 469.0711 | + | EXACTMASS 469.0711 |
| − | AVERAGEMASS 469.3681 | + | AVERAGEMASS 469.3681 |
| − | SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(C)O)sc(CCOP(O)(=O)OP(O)(O)=O)1 | + | SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(C)O)sc(CCOP(O)(=O)OP(O)(O)=O)1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05125 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05125 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 30 0 0 1 0 0 0 0 0999 V2000
3.7321 -0.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9128 -1.2217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2437 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5581 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4347 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4516 -2.9430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.7084 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4026 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2208 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2153 1.6805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3198 0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1108 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2098 1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6166 2.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.5301 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7030 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0233 3.6121 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 21 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
11 18 1 0 0 0 0
14 10 1 0 0 0 0
18 20 1 0 0 0 0
14 16 1 0 0 0 0
18 19 1 4 0 0 0
10 11 1 0 0 0 0
21 22 1 0 0 0 0
11 12 2 0 0 0 0
22 25 1 0 0 0 0
16 17 1 0 0 0 0
25 26 1 0 0 0 0
12 13 1 0 0 0 0
26 28 1 0 0 0 0
1 6 2 0 0 0 0
22 23 2 0 0 0 0
1 2 1 0 0 0 0
22 24 1 0 0 0 0
2 3 2 0 0 0 0
26 27 2 0 0 0 0
3 4 1 0 0 0 0
26 29 1 0 0 0 0
S SKP 7
ID BMMCTZ--e005
NAME 2-(Hydroxyethyl)-thiamine diphosphate
FORMULA C14H23N4O8P2S
EXACTMASS 469.0711
AVERAGEMASS 469.3681
SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(C)O)sc(CCOP(O)(=O)OP(O)(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05125
M END
