Mol:BMCCID--k016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
16 17 0 0 1 0 0 0 0 0999 V2000
4.5743 2.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3914 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2574 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2574 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3914 2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -0.6369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.9781 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1235 2.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -2.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
9 3 1 0 0 0 0
4 5 1 0 0 0 0
6 13 1 0 0 0 0
3 10 1 0 0 0 0
5 6 2 0 0 0 0
10 11 1 0 0 0 0
6 7 1 0 0 0 0
11 12 1 0 0 0 0
7 8 2 0 0 0 0
11 14 1 4 0 0 0
9 4 2 0 0 0 0
9 8 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
S SKP 7
ID BMCCID--k016
NAME 2-Hydroxy-3- (6-hydroxy-1H-indol-3-yl) propanoic acid
CAS_RN 958732-01-9
FORMULA C11H11NO4
EXACTMASS 221.0688
AVERAGEMASS 221.2093
SMILES Oc(c2)cc(n1)c(c2)c(c1)CC(O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05657
M END
