Mol:BMFYB8AMf003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
17 16 0 0 1 0 0 0 0 0999 V2000
2.0000 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
5 6 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 4 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
S SKP 7
ID BMFYB8AMf003
NAME S- (8-Amino-8-oxo-3-sulfanyloctyl) 2-methylpropanethioic acid
CAS_RN 958734-24-2
FORMULA C12H23NO2S2
EXACTMASS 277.117
AVERAGEMASS 277.4485
SMILES SCCC(CCCCC(N)=O)SC(=O)C(C)C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04424
M END
