Marvin  02270723562D          

 20 20  0  0  0  0            999 V2000
   -0.3930    1.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3930    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    0.7218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8219    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.1032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8219   -0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.1032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3215    0.7218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0360    1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -0.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3930   -1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -1.7532    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8219   -2.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.1032    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.7504   -0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5 10  1  0  0  0  0
 10  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7 16  1  1  0  0  0
  8  9  1  6  0  0  0
 10 11  1  6  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:18156

> <NAME>
1D-myo-inositol 4,5-bisphosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19197; CHEBI:43579; CHEBI:4278; CHEBI:12896

> <SYNONYM>
D-MYO-INOSITOL-4,5-BISPHOSPHATE; D-myo-Inositol 4,5-bisphosphate

> <IUPAC_NAME>
1D-myo-inositol 4,5-bis(dihydrogen phosphate)

> <FORMULA>
C6H14O12P2

> <MASS>
340.11568

> <MONOISOTOPIC_MASS>
339.99605

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1

> <INCHIKEY>
MCKAJXMRULSUKI-UZAAGFTCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3223160

> <KEGG_COMPOUND_ACCESSION>
C04064

> <PDBECHEM_ACCESSION>
IP2

$$$$