Mol:BMMCPYCTk016
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 44 0 0 1 0 0 0 0 0999 V2000 | + | 42 44 0 0 1 0 0 0 0 0999 V2000 |
| − | 11.2749 2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2749 2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 1.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 10.7749 1.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 9.9089 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.9089 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.9089 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 9.9089 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 -0.6561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 10.7749 -0.6561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 -0.1561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 11.6409 -0.1561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 12.5070 -0.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 12.5070 -0.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 13.3730 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 13.3730 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 14.2390 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.2390 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 -2.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7749 -2.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6409 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6409 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4271 1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4271 1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5135 2.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5135 2.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7045 1.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7045 1.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8090 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8090 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7226 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7226 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5316 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5316 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 0.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 0.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 5.2361 3.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 5.2361 3.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 6.1871 3.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.1871 3.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 6.7749 3.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.7749 3.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 7.7749 3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7749 3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4090 3.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4090 3.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 3.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7749 3.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.0429 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.0429 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5070 -2.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5070 -2.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 -4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7749 -4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6409 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5070 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5070 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.3730 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.3730 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1050 -0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1050 -0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4271 4.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4271 4.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.4961 4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4961 4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.1871 2.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1871 2.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2749 2.2100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2749 2.2100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2749 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2749 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2749 3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2749 3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 18 17 2 0 0 0 0 | + | 18 17 2 0 0 0 0 |
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| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 14 25 2 0 0 0 0 | + | 14 25 2 0 0 0 0 |
| − | 20 13 1 0 0 0 0 | + | 20 13 1 0 0 0 0 |
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| − | 23 38 1 1 0 0 0 | + | 23 38 1 1 0 0 0 |
| − | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
| − | 22 21 1 0 0 0 0 | + | 22 21 1 0 0 0 0 |
| − | 21 20 1 0 0 0 0 | + | 21 20 1 0 0 0 0 |
| − | 22 37 1 6 0 0 0 | + | 22 37 1 6 0 0 0 |
| − | 21 36 1 6 0 0 0 | + | 21 36 1 6 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
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| − | 2 32 1 1 0 0 0 | + | 2 32 1 1 0 0 0 |
| − | 6 32 1 1 0 0 0 | + | 6 32 1 1 0 0 0 |
| − | 6 5 1 0 0 0 0 | + | 6 5 1 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 1 26 2 0 0 0 0 | + | 1 26 2 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 4 29 1 1 0 0 0 | + | 4 29 1 1 0 0 0 |
| − | 5 10 1 6 0 0 0 | + | 5 10 1 6 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 31 1 0 0 0 0 | + | 12 31 1 0 0 0 0 |
| − | 11 30 2 0 0 0 0 | + | 11 30 2 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 35 1 0 0 0 0 | + | 9 35 1 0 0 0 0 |
| − | 8 34 1 6 0 0 0 | + | 8 34 1 6 0 0 0 |
| − | 7 33 1 1 0 0 0 | + | 7 33 1 1 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 28 1 0 0 0 0 | + | 40 28 1 0 0 0 0 |
| − | 2 28 1 6 0 0 0 | + | 2 28 1 6 0 0 0 |
| − | 40 42 2 0 0 0 0 | + | 40 42 2 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCPYCTk016 | + | ID BMMCPYCTk016 |
| − | NAME CMP-N-glycolyl-neuraminic acid | + | NAME CMP-N-glycolyl-neuraminic acid |
| − | FORMULA C20H31N4O17P | + | FORMULA C20H31N4O17P |
| − | EXACTMASS 630.1421 | + | EXACTMASS 630.1421 |
| − | AVERAGEMASS 630.4506 | + | AVERAGEMASS 630.4506 |
| − | SMILES [C@@H]([C@H](O1)[C@@H]([C@H](C[C@@](C(O)=O)1OP(OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)N(C=2)C(N=C(N)C2)=O)(O)=O)O)NC(=O)CO)([C@H](O)CO)O | + | SMILES [C@@H]([C@H](O1)[C@@H]([C@H](C[C@@](C(O)=O)1OP(OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)N(C=2)C(N=C(N)C2)=O)(O)=O)O)NC(=O)CO)([C@H](O)CO)O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03691 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03691 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 44 0 0 1 0 0 0 0 0999 V2000
11.2749 2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 1.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9089 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9089 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7749 -0.6561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6409 -0.1561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5070 -0.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3730 -0.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2390 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 -2.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 2.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 1.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 2.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2361 3.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1871 3.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7749 3.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7749 3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 3.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 3.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5070 -2.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 -4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5070 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3730 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1050 -0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 4.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 4.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 2.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 2.2100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 18 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
14 25 2 0 0 0 0
20 13 1 0 0 0 0
20 38 1 1 0 0 0
23 38 1 1 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
22 37 1 6 0 0 0
21 36 1 6 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
2 32 1 1 0 0 0
6 32 1 1 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
2 3 1 0 0 0 0
2 1 1 0 0 0 0
1 26 2 0 0 0 0
1 27 1 0 0 0 0
4 29 1 1 0 0 0
5 10 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
11 30 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 35 1 0 0 0 0
8 34 1 6 0 0 0
7 33 1 1 0 0 0
39 40 1 0 0 0 0
40 28 1 0 0 0 0
2 28 1 6 0 0 0
40 42 2 0 0 0 0
40 41 1 0 0 0 0
S SKP 7
ID BMMCPYCTk016
NAME CMP-N-glycolyl-neuraminic acid
FORMULA C20H31N4O17P
EXACTMASS 630.1421
AVERAGEMASS 630.4506
SMILES [C@@H]([C@H](O1)[C@@H]([C@H](C[C@@](C(O)=O)1OP(OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)N(C=2)C(N=C(N)C2)=O)(O)=O)O)NC(=O)CO)([C@H](O)CO)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03691
M END
