Mol:BMMCBZ1Sg019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
15 15 0 0 1 0 0 0 0 0999 V2000
3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8660 2.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 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 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
3.7321 -1.7500 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
4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.7500 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
3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
3 4 1 0 0 0 0
1 14 2 0 0 0 0
1 13 1 0 0 0 0
2 1 1 0 0 0 0
2 5 1 4 0 0 0
3 15 1 4 0 0 0
9 8 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
7 8 1 0 0 0 0
7 6 1 0 0 0 0
6 13 1 0 0 0 0
S SKP 7
ID BMMCBZ1Sg019
NAME Phenylmethyl- (2R,3S) -3-hydroxy-2-methylbutanoic acid
CAS_RN 89355-30-6
FORMULA C12H16O3
EXACTMASS 208.1099
AVERAGEMASS 208.2536
SMILES CC(O)C(C)C(=O)OCc(c1)cccc1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04561
M END
