Mol:BMMCBZ4Sk014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 23 0 0 0 0 0 0 0 0999 V2000
2.8660 3.2500 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 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.2500 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 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20 2 1 0 0 0 0
3 22 1 0 0 0 0
3 21 2 0 0 0 0
2 3 1 0 0 0 0
1 19 1 0 0 0 0
1 18 2 0 0 0 0
2 1 1 0 0 0 0
5 4 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 4 1 0 0 0 0
4 10 1 0 0 0 0
10 11 2 0 0 0 0
12 23 2 0 0 0 0
11 12 1 0 0 0 0
6 13 1 0 0 0 0
13 14 1 0 0 0 0
8 16 1 0 0 0 0
16 17 1 0 0 0 0
7 15 1 0 0 0 0
12 20 1 0 0 0 0
S SKP 7
ID BMMCBZ4Sk014
NAME 2- [(E) -3- (4-Hydroxy-3,5-dimethoxyphenyl) prop-2-enoyl] oxypropanedioic acid
CAS_RN 958726-02-8
FORMULA C14H14O9
EXACTMASS 326.0637
AVERAGEMASS 326.2555
SMILES COc(c1)c(O)c(OC)cc(C=CC(=O)OC(C(O)=O)C(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02750
M END
