Mol:BMAXDP--i001
From Metabolomics.JP
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 20 0 0 1 0 0 0 0 0999 V2000 | + | 21 20 0 0 1 0 0 0 0 0999 V2000 |
| − | 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 8.9282 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 8.0622 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.6602 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6602 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1961 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1961 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6 11 1 6 0 0 0 | + | 6 11 1 6 0 0 0 |
| − | 6 5 1 0 0 0 0 | + | 6 5 1 0 0 0 0 |
| − | 5 19 2 0 0 0 0 | + | 5 19 2 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 8 7 1 0 0 0 0 | + | 8 7 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 10 12 1 0 0 0 0 | + | 10 12 1 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 11 15 1 0 0 0 0 | + | 11 15 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 13 21 2 0 0 0 0 | + | 13 21 2 0 0 0 0 |
| − | 15 20 2 0 0 0 0 | + | 15 20 2 0 0 0 0 |
| − | 2 4 1 0 0 0 0 | + | 2 4 1 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 1 18 2 0 0 0 0 | + | 1 18 2 0 0 0 0 |
| − | 2 3 1 1 0 0 0 | + | 2 3 1 1 0 0 0 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMAXDP--i001 | + | ID BMAXDP--i001 |
| − | NAME ( | + | NAME (2R) -2- [ [(2S) -2,6-Diacetamidohexanoyl] amino]propanoic acid |
| − | FORMULA C13H23N3O5 | + | CAS_RN 120151-91-9 |
| − | EXACTMASS 301.1637 | + | FORMULA C13H23N3O5 |
| − | AVERAGEMASS 301.3389 | + | EXACTMASS 301.1637 |
| − | SMILES CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(O)=O | + | AVERAGEMASS 301.3389 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02487 | + | SMILES CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(O)=O |
| + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02487 | ||
M END | M END | ||
| − | |||
Latest revision as of 17:06, 11 June 2010
Copyright: ARM project http://www.metabolome.jp/
21 20 0 0 1 0 0 0 0 0999 V2000
9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6602 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 11 1 6 0 0 0
6 5 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
9 10 1 0 0 0 0
8 9 1 0 0 0 0
10 12 1 0 0 0 0
5 4 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
13 21 2 0 0 0 0
15 20 2 0 0 0 0
2 4 1 0 0 0 0
2 1 1 0 0 0 0
1 18 2 0 0 0 0
2 3 1 1 0 0 0
1 17 1 0 0 0 0
S SKP 7
ID BMAXDP--i001
NAME (2R) -2- [ [(2S) -2,6-Diacetamidohexanoyl] amino]propanoic acid
CAS_RN 120151-91-9
FORMULA C13H23N3O5
EXACTMASS 301.1637
AVERAGEMASS 301.3389
SMILES CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02487
M END
