Mol:BMSUM6He--09
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
24 24 0 0 1 0 0 0 0 0999 V2000
3.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.0000 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
4 3 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 24 1 6 0 0 0
1 7 1 1 0 0 0
2 12 1 1 0 0 0
3 13 1 1 0 0 0
4 14 1 6 0 0 0
5 19 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 10 2 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
23 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 19 1 0 0 0 0
S SKP 7
ID BMSUM6He--09
NAME 1D-myo-Inositol 1,4,5-trisphosphate
FORMULA C6H15O15P3
EXACTMASS 419.9623
AVERAGEMASS 420.0955
SMILES O[C@H]([C@H](O)1)[C@H]([C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O)OP(O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01245
M END
</pre>
