Mol:BMMCBZ4Sb012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 22 0 0 0 0 0 0 0 0999 V2000
3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 7 1 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
15 17 2 0 0 0 0
14 15 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
11 21 1 0 0 0 0
21 22 1 0 0 0 0
10 20 1 0 0 0 0
15 16 1 0 0 0 0
16 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
S SKP 7
ID BMMCBZ4Sb012
NAME Sinapoyl-choline
FORMULA C16H24NO5
EXACTMASS 310.1654
AVERAGEMASS 310.3655
SMILES COc(c1)c(O)c(OC)cc(C=CC(=O)OCC[N+1](C)(C)C)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00933
M END
