Mol:BMCCCC--k017
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
0.7862 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 0.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 -2.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 0.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 2.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 -2.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 2.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 2.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
7 11 1 0 0 0 0
9 10 1 0 0 0 0
18 20 2 0 0 0 0
S SKP 7
ID BMCCCC--k017
NAME Cinnavalininic acid
FORMULA C14H8N2O6
EXACTMASS 300.0382
AVERAGEMASS 300.2232
SMILES OC(=O)c(c3)c(N=1)c(cc3)Oc(c2)c1c(C(O)=O)c(N)c(=O)2
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05640
M END
</pre>
