Mol:BMACBZAMq004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
18 18 0 0 1 0 0 0 0 0999 V2000
5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
3 2 2 0 0 0 0
13 14 2 0 0 0 0
2 1 1 0 0 0 0
1 7 1 0 0 0 0
1 6 2 0 0 0 0
7 17 2 0 0 0 0
6 5 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
5 18 1 0 0 0 0
9 11 1 4 0 0 0
5 4 2 0 0 0 0
9 10 1 0 0 0 0
2 12 1 0 0 0 0
4 3 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
S SKP 7
ID BMACBZAMq004
NAME (2S) -2-Amino-4- (2-formamido-5-hydroxyphenyl) -4-oxobutanoic acid
CAS_RN 73637-65-7
FORMULA C11H12N2O5
EXACTMASS 252.0746
AVERAGEMASS 252.2234
SMILES O=CNc(c1)c(cc(O)c1)C(=O)CC(N)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05648
M END
