Mol:BMFYB8AMf002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
18 17 0 0 1 0 0 0 0 0999 V2000
2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -4.7500 0.0000 N 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 3.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
13 12 1 0 0 0 0
12 9 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 4 0 0 0
4 3 1 0 0 0 0
4 5 1 0 0 0 0
3 2 1 0 0 0 0
1 11 1 0 0 0 0
1 17 2 0 0 0 0
2 1 1 0 0 0 0
5 6 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
6 10 1 4 0 0 0
13 14 1 0 0 0 0
S SKP 7
ID BMFYB8AMf002
NAME S- (8-Amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioic acid
CAS_RN 935520-88-0
FORMULA C13H25NO2S2
EXACTMASS 291.1326
AVERAGEMASS 291.4751
SMILES CCC(C)C(=O)SCCC(S)CCCCC(N)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05118
M END
