Mol:BMSUM9Ul--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/ |
| − | 22 22 0 0 1 0 0 0 0 0999 V2000 | + | 22 22 0 0 1 0 0 0 0 0999 V2000 |
| − | 3.2321 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2321 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 2.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.7321 2.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 1.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 0.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 0.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 0.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 5.4641 0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 0.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2321 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2321 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2321 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2321 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 0.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 0.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -1.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -1.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 0.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 0.7240 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 20 1 1 0 0 0 | + | 7 20 1 1 0 0 0 |
| − | 2 19 1 1 0 0 0 | + | 2 19 1 1 0 0 0 |
| − | 8 21 1 6 0 0 0 | + | 8 21 1 6 0 0 0 |
| − | 6 19 1 1 0 0 0 | + | 6 19 1 1 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 22 1 0 0 0 0 | + | 9 22 1 0 0 0 0 |
| − | 4 16 1 1 0 0 0 | + | 4 16 1 1 0 0 0 |
| − | 2 15 1 6 0 0 0 | + | 2 15 1 6 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 13 2 0 0 0 0 | + | 1 13 2 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 1 14 1 0 0 0 0 | + | 1 14 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 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMSUM9Ul--01 | + | ID BMSUM9Ul--01 |
| − | NAME N-Glycolyl-neuraminic acid | + | NAME N-Glycolyl-neuraminic acid |
| − | FORMULA C11H19NO10 | + | FORMULA C11H19NO10 |
| − | EXACTMASS 325.1008 | + | EXACTMASS 325.1008 |
| − | AVERAGEMASS 325.2693 | + | AVERAGEMASS 325.2693 |
| − | SMILES OCC(=O)N[C@H]([C@@H](O)1)[C@@H](O[C@@](O)(C(O)=O)C1)[C@H](O)[C@H](O)CO | + | SMILES OCC(=O)N[C@H]([C@@H](O)1)[C@@H](O[C@@](O)(C(O)=O)C1)[C@H](O)[C@H](O)CO |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03410 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03410 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 22 0 0 1 0 0 0 0 0999 V2000
3.2321 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 1.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 0.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 0.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 0.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1962 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.7240 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 20 1 1 0 0 0
2 19 1 1 0 0 0
8 21 1 6 0 0 0
6 19 1 1 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
4 16 1 1 0 0 0
2 15 1 6 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 13 2 0 0 0 0
5 4 1 0 0 0 0
1 14 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
12 18 1 0 0 0 0
S SKP 7
ID BMSUM9Ul--01
NAME N-Glycolyl-neuraminic acid
FORMULA C11H19NO10
EXACTMASS 325.1008
AVERAGEMASS 325.2693
SMILES OCC(=O)N[C@H]([C@@H](O)1)[C@@H](O[C@@](O)(C(O)=O)C1)[C@H](O)[C@H](O)CO
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03410
M END
