Mol:BMSUM9Ui--01
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 21 0 0 1 0 0 0 0 0999 V2000 | + | 21 21 0 0 1 0 0 0 0 0999 V2000 |
| − | 4.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 6.4860 -1.2060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.4860 -1.2060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 7.3520 -0.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 7.3520 -0.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 8.2181 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2181 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.4860 -2.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4860 -2.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.3520 0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3520 0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.0841 -0.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.0841 -0.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 7 19 1 1 0 0 0 | + | 7 19 1 1 0 0 0 |
| − | 2 18 1 6 0 0 0 | + | 2 18 1 6 0 0 0 |
| − | 8 20 1 6 0 0 0 | + | 8 20 1 6 0 0 0 |
| − | 6 18 1 1 0 0 0 | + | 6 18 1 1 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 21 1 0 0 0 0 | + | 9 21 1 0 0 0 0 |
| − | 4 16 1 1 0 0 0 | + | 4 16 1 1 0 0 0 |
| − | 2 15 1 1 0 0 0 | + | 2 15 1 1 0 0 0 |
| − | 6 5 1 0 0 0 0 | + | 6 5 1 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 5 10 1 6 0 0 0 | + | 5 10 1 6 0 0 0 |
| − | 1 14 2 0 0 0 0 | + | 1 14 2 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 1 13 1 0 0 0 0 | + | 1 13 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMSUM9Ui--01 | + | ID BMSUM9Ui--01 |
| − | NAME N-Acetyl-neuraminic acid | + | NAME N-Acetyl-neuraminic acid |
| − | FORMULA C11H19NO9 | + | FORMULA C11H19NO9 |
| − | EXACTMASS 309.1059 | + | EXACTMASS 309.1059 |
| − | AVERAGEMASS 309.2699 | + | AVERAGEMASS 309.2699 |
| − | SMILES OC[C@@H](O)[C@@H](O)[C@H](O1)[C@H](NC(C)=O)[C@@H](O)C[C@](O)(C(O)=O)1 | + | SMILES OC[C@@H](O)[C@@H](O)[C@H](O1)[C@H](NC(C)=O)[C@@H](O)C[C@](O)(C(O)=O)1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00270 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00270 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
21 21 0 0 1 0 0 0 0 0999 V2000
4.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4860 -1.2060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3520 -0.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2181 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -2.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3520 0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -0.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
3 2 1 0 0 0 0
7 19 1 1 0 0 0
2 18 1 6 0 0 0
8 20 1 6 0 0 0
6 18 1 1 0 0 0
8 9 1 0 0 0 0
9 21 1 0 0 0 0
4 16 1 1 0 0 0
2 15 1 1 0 0 0
6 5 1 0 0 0 0
2 1 1 0 0 0 0
5 10 1 6 0 0 0
1 14 2 0 0 0 0
5 4 1 0 0 0 0
1 13 1 0 0 0 0
10 11 1 0 0 0 0
6 7 1 0 0 0 0
11 12 1 0 0 0 0
4 3 1 0 0 0 0
11 17 2 0 0 0 0
S SKP 7
ID BMSUM9Ui--01
NAME N-Acetyl-neuraminic acid
FORMULA C11H19NO9
EXACTMASS 309.1059
AVERAGEMASS 309.2699
SMILES OC[C@@H](O)[C@@H](O)[C@H](O1)[C@H](NC(C)=O)[C@@H](O)C[C@](O)(C(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00270
M END
