Mol:BMFYB4DAs011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
12 11 0 0 1 0 0 0 0 0999 V2000
4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.7321 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0000 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
2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 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 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.5000 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
6 4 1 0 0 0 0
3 4 1 4 0 0 0
3 2 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 1 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
3 7 1 0 0 0 0
2 12 1 4 0 0 0
4 5 1 0 0 0 0
S SKP 7
ID BMFYB4DAs011
NAME (2R,3S) -2-Hydroxy-3-propan-2-ylbutanedioic acid
CAS_RN 126576-14-5
FORMULA C7H12O5
EXACTMASS 176.0684
AVERAGEMASS 176.1671
SMILES CC(C)C(C(O)=O)C(O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04411
M END
