Mol:BMFYB4DAs012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
12 11 0 0 1 0 0 0 0 0999 V2000
4.5981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.1340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.2320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 12 1 0 0 0 0
1 8 1 0 0 0 0
3 10 1 4 0 0 0
6 11 2 0 0 0 0
1 9 2 0 0 0 0
3 4 1 0 0 0 0
2 3 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
1 2 1 0 0 0 0
4 5 1 0 0 0 0
S SKP 7
ID BMFYB4DAs012
NAME (2S) -2-Hydroxy-2-propan-2-ylbutanedioic acid
CAS_RN 49601-06-1
FORMULA C7H12O5
EXACTMASS 176.0684
AVERAGEMASS 176.1671
SMILES CC(C)C(O)(CC(O)=O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02504
M END
