Mol:BMSUM6He--15
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
20 20 0 0 1 0 0 0 0 0999 V2000
3.7321 1.6830 0.0000 C 0 0 2 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
2.8660 0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -0.3170 0.0000 C 0 0 2 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
4.5981 1.1830 0.0000 C 0 0 1 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
2.0000 1.6830 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
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
2.0000 -2.3170 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
5.4641 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.1830 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 1.0490 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
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
1 7 1 1 0 0 0
3 9 1 1 0 0 0
5 15 1 1 0 0 0
6 20 1 6 0 0 0
2 8 1 1 0 0 0
4 10 1 6 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
11 14 2 0 0 0 0
11 13 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
S SKP 7
ID BMSUM6He--15
NAME 1D-myo-Inositol 4,5-bisphosphate
FORMULA C6H14O12P2
EXACTMASS 339.996
AVERAGEMASS 340.1156
SMILES O[C@H]([C@H](O)1)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]([C@@H](O)1)OP(O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04064
M END
</pre>
