Mol:BMAXTP--0006
From Metabolomics.JP
(Difference between revisions)
| Line 50: | Line 50: | ||
3 4 1 0 0 0 0 | 3 4 1 0 0 0 0 | ||
9 11 1 0 0 0 0 | 9 11 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 7 |
ID BMAXTP--0006 | ID BMAXTP--0006 | ||
| − | NAME | + | NAME (2S) -2-Amino-6- [ [1- [ [(2R) -1-hydroxy-3-methyl-1-oxobutan-2-yl] amino] -1-oxo-3-sulfanylpropan-2-yl] amino] -6-oxohexanoic acid |
| + | CAS_RN 21566-74-5 | ||
FORMULA C14H25N3O6S | FORMULA C14H25N3O6S | ||
EXACTMASS 363.1464 | EXACTMASS 363.1464 | ||
AVERAGEMASS 363.4309 | AVERAGEMASS 363.4309 | ||
| + | SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O | ||
SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O | SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O | ||
M END | M END | ||
Latest revision as of 17:32, 11 June 2010
Copyright: ARM project http://www.metabolome.jp/
24 23 0 0 1 0 0 0 0 0999 V2000
3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 18 1 1 0 0 0
13 14 1 0 0 0 0
13 12 1 0 0 0 0
12 23 1 0 0 0 0
12 24 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 10 1 0 0 0 0
17 22 2 0 0 0 0
8 10 1 1 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
7 6 1 0 0 0 0
7 21 2 0 0 0 0
2 6 1 1 0 0 0
2 3 1 0 0 0 0
2 1 1 0 0 0 0
1 19 1 0 0 0 0
1 20 2 0 0 0 0
3 5 1 0 0 0 0
3 4 1 0 0 0 0
9 11 1 0 0 0 0
S SKP 7
ID BMAXTP--0006
NAME (2S) -2-Amino-6- [ [1- [ [(2R) -1-hydroxy-3-methyl-1-oxobutan-2-yl] amino] -1-oxo-3-sulfanylpropan-2-yl] amino] -6-oxohexanoic acid
CAS_RN 21566-74-5
FORMULA C14H25N3O6S
EXACTMASS 363.1464
AVERAGEMASS 363.4309
SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O
SMILES SC[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N[C@H](C(C)C)C(O)=O
M END
