Mol:BMSUM6He--11
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
16 16 0 0 1 0 0 0 0 0999 V2000
3.7321 0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -1.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -1.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.8170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.3170 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 1 0 0 0
2 12 1 1 0 0 0
3 13 1 1 0 0 0
6 16 1 6 0 0 0
4 14 1 6 0 0 0
5 15 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
S SKP 7
ID BMSUM6He--11
NAME 1D-myo-Inositol 1-phosphate
FORMULA C6H13O9P
EXACTMASS 260.0297
AVERAGEMASS 260.1357
SMILES O[C@H]([C@@H](O)1)[C@@H](O)[C@H]([C@H](O)[C@@H](O)1)OP(O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01177
M END
</pre>
