Mol:BMMCPYCTk015
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 43 0 0 1 0 0 0 0 0999 V2000 | + | 41 43 0 0 1 0 0 0 0 0999 V2000 |
| − | 11.2749 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2749 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 0.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 10.7749 0.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 9.9089 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.9089 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.9089 -0.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 9.9089 -0.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 -1.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 10.7749 -1.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 -0.9961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 11.6409 -0.9961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 13.5289 -2.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 13.5289 -2.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 14.3949 -1.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 14.3949 -1.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 15.2609 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.2609 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 -2.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7749 -2.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6409 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5070 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5070 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4271 1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4271 1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5135 1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5135 1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7045 0.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7045 0.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8090 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8090 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7226 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7226 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5316 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5316 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2361 1.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 5.2361 1.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 5.2361 2.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 5.2361 2.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 6.1871 3.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.1871 3.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 6.7749 2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.7749 2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 7.7749 2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7749 2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.7749 2.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7749 2.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.0429 -1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.0429 -1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6409 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.6409 0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.6409 0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.5289 -3.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5289 -3.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.3949 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.3949 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.1269 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.1269 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4090 2.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4090 2.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4271 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4271 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.4961 3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4961 3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.1871 1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1871 1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2749 1.3700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2749 1.3700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2749 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2749 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2749 2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2749 2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2 30 1 1 0 0 0 | + | 2 30 1 1 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 30 1 1 0 0 0 | + | 6 30 1 1 0 0 0 |
| − | 1 25 1 0 0 0 0 | + | 1 25 1 0 0 0 0 |
| − | 1 26 2 0 0 0 0 | + | 1 26 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 2 27 1 6 0 0 0 | + | 2 27 1 6 0 0 0 |
| − | 4 28 1 1 0 0 0 | + | 4 28 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 |
| − | 11 29 2 0 0 0 0 | + | 11 29 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 33 1 0 0 0 0 | + | 9 33 1 0 0 0 0 |
| − | 7 31 1 1 0 0 0 | + | 7 31 1 1 0 0 0 |
| − | 8 32 1 6 0 0 0 | + | 8 32 1 6 0 0 0 |
| − | 23 37 1 1 0 0 0 | + | 23 37 1 1 0 0 0 |
| − | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
| − | 20 37 1 1 0 0 0 | + | 20 37 1 1 0 0 0 |
| − | 22 21 1 0 0 0 0 | + | 22 21 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 21 35 1 6 0 0 0 | + | 21 35 1 6 0 0 0 |
| − | 22 36 1 6 0 0 0 | + | 22 36 1 6 0 0 0 |
| − | 20 13 1 0 0 0 0 | + | 20 13 1 0 0 0 0 |
| − | 27 39 1 0 0 0 0 | + | 27 39 1 0 0 0 0 |
| − | 39 38 1 0 0 0 0 | + | 39 38 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 39 41 1 0 0 0 0 | + | 39 41 1 0 0 0 0 |
| − | 38 24 1 0 0 0 0 | + | 38 24 1 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 14 13 1 0 0 0 0 | + | 14 13 1 0 0 0 0 |
| − | 13 18 1 0 0 0 0 | + | 13 18 1 0 0 0 0 |
| − | 18 17 2 0 0 0 0 | + | 18 17 2 0 0 0 0 |
| − | 17 16 1 0 0 0 0 | + | 17 16 1 0 0 0 0 |
| − | 16 15 2 0 0 0 0 | + | 16 15 2 0 0 0 0 |
| − | 14 34 2 0 0 0 0 | + | 14 34 2 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCPYCTk015 | + | ID BMMCPYCTk015 |
| − | NAME CMP-N-acetyl-neuraminic acid | + | NAME CMP-N-acetyl-neuraminic acid |
| − | FORMULA C20H31N4O16P | + | FORMULA C20H31N4O16P |
| − | EXACTMASS 614.1472 | + | EXACTMASS 614.1472 |
| − | AVERAGEMASS 614.4512 | + | AVERAGEMASS 614.4512 |
| − | SMILES [C@@H]([C@@H]([C@H](O)CO)O)([C@H](NC(C)=O)3)O[C@](C(O)=O)(C[C@H](O)3)OP(OC[C@H]([C@H]2O)O[C@H]([C@@H]2O)N(C=1)C(N=C(N)C1)=O)(O)=O | + | SMILES [C@@H]([C@@H]([C@H](O)CO)O)([C@H](NC(C)=O)3)O[C@](C(O)=O)(C[C@H](O)3)OP(OC[C@H]([C@H]2O)O[C@H]([C@@H]2O)N(C=1)C(N=C(N)C1)=O)(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00128 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00128 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
41 43 0 0 1 0 0 0 0 0999 V2000
11.2749 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 0.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9089 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9089 -0.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7749 -1.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6409 -0.9961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5289 -2.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3949 -1.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2609 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 -2.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5070 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 0.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 1.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2361 2.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1871 3.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7749 2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7749 2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7749 2.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6409 0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 -3.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3949 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1269 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 2.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 1.3700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 30 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 30 1 1 0 0 0
1 25 1 0 0 0 0
1 26 2 0 0 0 0
2 1 1 0 0 0 0
2 27 1 6 0 0 0
4 28 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
11 29 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 33 1 0 0 0 0
7 31 1 1 0 0 0
8 32 1 6 0 0 0
23 37 1 1 0 0 0
23 22 1 0 0 0 0
20 37 1 1 0 0 0
22 21 1 0 0 0 0
20 21 1 0 0 0 0
23 24 1 0 0 0 0
21 35 1 6 0 0 0
22 36 1 6 0 0 0
20 13 1 0 0 0 0
27 39 1 0 0 0 0
39 38 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
38 24 1 0 0 0 0
14 15 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
16 15 2 0 0 0 0
14 34 2 0 0 0 0
16 19 1 0 0 0 0
S SKP 7
ID BMMCPYCTk015
NAME CMP-N-acetyl-neuraminic acid
FORMULA C20H31N4O16P
EXACTMASS 614.1472
AVERAGEMASS 614.4512
SMILES [C@@H]([C@@H]([C@H](O)CO)O)([C@H](NC(C)=O)3)O[C@](C(O)=O)(C[C@H](O)3)OP(OC[C@H]([C@H]2O)O[C@H]([C@@H]2O)N(C=1)C(N=C(N)C1)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00128
M END
