Mol:BMMCHC--k025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
12 12 0 0 1 0 0 0 0 0999 V2000
2.0000 -0.2463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -0.8341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -0.2463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.3090 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2633 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9575 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -0.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 0.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
3 2 1 4 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 2 1 0 0 0 0
3 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
10 11 1 0 0 0 0
10 12 2 0 0 0 0
9 10 1 0 0 0 0
S SKP 7
ID BMMCHC--k025
NAME Lipoic acid
FORMULA C8H14O2S2
EXACTMASS 206.0435
AVERAGEMASS 206.3275
SMILES OC(=O)CCCCC(C1)SSC1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00725
M END
