Mol:BMSUM6N0--02
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
15 15 0 0 1 0 0 0 0 0999 V2000
3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -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
5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 7 1 6 0 0 0
3 11 1 6 0 0 0
5 14 1 6 0 0 0
2 12 1 1 0 0 0
4 13 1 1 0 0 0
6 15 1 1 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
8 9 2 0 0 0 0
S SKP 7
ID BMSUM6N0--02
NAME D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol
FORMULA C7H16N4O4
EXACTMASS 220.1171
AVERAGEMASS 220.2265
SMILES NC(=N)N[C@@H]([C@H](O)1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01298
M END
