Marvin  01300817092D          

 32 32  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  6  0  0  0
  2  1  1  0  0  0  0
  2 15  1  1  0  0  0
  3  1  1  0  0  0  0
  3  8  1  1  0  0  0
  3  4  1  0  0  0  0
  4  9  1  1  0  0  0
  4  5  1  0  0  0  0
  5 12  1  1  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
 25 10  2  0  0  0  0
 25 11  1  0  0  0  0
 12 21  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 15 23  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 18 31  1  0  0  0  0
 31 19  2  0  0  0  0
 31 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 29 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <ID>
CHEBI:48405

> <NAME>
1D-myo-inositol 1,2,3,5,6-pentakisphosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:48348; CHEBI:47139

> <SYNONYM>
myo-Inositol 1,2,3,5,6-pentakisphosphate; 1L-myo-Inositol 1,2,3,4,5-pentakisphosphate; 1D-myo-Inositol 1,2,3,5,6-pentakisphosphate; (1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]

> <IUPAC_NAME>
1D-myo-inositol 1,2,3,5,6-pentakis(dihydrogen phosphate)

> <FORMULA>
C6H17O21P5

> <MASS>
580.05539

> <MONOISOTOPIC_MASS>
579.89504

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1

> <INCHIKEY>
CTPQAXVNYGZUAJ-UOTPTPDRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7742492

> <KEGG_COMPOUND_ACCESSION>
C04579

> <PDBECHEM_ACCESSION>
5IP

$$$$