Mrv0541 02261515512D          

 16 16  0  0  0  0            999 V2000
   -0.9134    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6279    0.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6279   -0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9134   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1989   -0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1989    0.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3423    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -0.4714    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -0.8839    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.2964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  1  9  1  6  0  0  0
  6 10  1  6  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <ID>
CHEBI:84141

> <NAME>
1D-myo-inositol 5-phosphate(2-)

> <DEFINITION>
A myo-inositol phosphate(2−) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 5-phosphate; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
1D-myo-inositol 5-phosphate

> <IUPAC_NAME>
(1r,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

> <FORMULA>
C6H11O9P

> <MASS>
258.12100

> <MONOISOTOPIC_MASS>
258.01517

> <CHARGE>
-2

> <SMILES>
O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2+,3-,4-,5+,6+

> <INCHIKEY>
INAPMGSXUVUWAF-KXXVROSKSA-L

> <METACYC_ACCESSION>
CPD-6701

$$$$