Mol:BMAXS3SFl002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
21 20 0 0 1 0 0 0 0 0999 V2000
7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 4.5000 0.0000 S 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
10 19 2 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
6 18 2 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 14 1 0 0 0 0
15 21 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 6 0 0 0
2 4 1 1 0 0 0
2 1 1 0 0 0 0
1 17 2 0 0 0 0
3 5 1 0 0 0 0
2 3 1 0 0 0 0
1 16 1 0 0 0 0
S SKP 7
ID BMAXS3SFl002
NAME (2R) -2- [3- [ [(2R) -2,4-Dihydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] -3-sulfanylpropanoic acid
CAS_RN 13147-34-7
FORMULA C12H22N2O6S
EXACTMASS 322.1198
AVERAGEMASS 322.3789
SMILES OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04079
M END
