Mol:BMSUM6Np--01
From Metabolomics.JP
<pre>
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 0 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 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7500 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 2 1 0 0 0 0
1 6 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 7 1 6 0 0 0
3 12 2 0 0 0 0
5 14 1 6 0 0 0
2 11 1 1 0 0 0
4 13 1 1 0 0 0
6 15 1 1 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
7 8 1 0 0 0 0
S SKP 7
ID BMSUM6Np--01
NAME D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol
FORMULA C7H13N3O5
EXACTMASS 219.0855
AVERAGEMASS 219.1953
SMILES NC(=N)N[C@H]([C@@H](O)1)[C@H](O)C(=O)[C@H](O)[C@@H](O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04673
M END
</pre>
