Mol:BMCCQI--k008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
4.4945 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 -1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 -1.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1665 -1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -1.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 -2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1665 -2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0326 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 1.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 1.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 12 2 0 0 0 0
12 5 1 0 0 0 0
5 4 1 0 0 0 0
4 11 1 0 0 0 0
11 10 2 0 0 0 0
10 13 1 0 0 0 0
11 3 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
1 10 1 0 0 0 0
13 9 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
7 6 2 0 0 0 0
6 12 1 0 0 0 0
2 14 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
7 15 1 0 0 0 0
15 22 1 0 0 0 0
15 21 2 0 0 0 0
9 16 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
S SKP 7
ID BMCCQI--k008
NAME PQQ
FORMULA C14H6N2O8
EXACTMASS 330.0124
AVERAGEMASS 330.2061
SMILES OC(=O)c(c3)nc(c31)c(c(C(O)=O)2)c(nc(C(O)=O)c2)c(=O)c(=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00113
M END
