Marvin  02270723532D          

 20 20  0  0  0  0            999 V2000
   -0.1361    1.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8506    0.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5650    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5650   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -0.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2929   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2929    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1361   -1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    2.3768    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2929    2.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.7482    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5650   -2.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  4 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6  8  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  1  0  0  0
  4  5  1  1  0  0  0
  6  7  1  1  0  0  0
  8  9  1  6  0  0  0
 10 11  1  6  0  0  0
 11 19  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  2  0  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:17816

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19193; CHEBI:39760; CHEBI:11353; CHEBI:812; CHEBI:12827

> <SYNONYM>
myo-inositol 1,4-bisphosphate; myo-Inositol 1,4-bisphosphate; Inositol 1,4-bisphosphate; D-MYO-INOSITOL-1,4-BISPHOSPHATE; D-myo-Inositol 1,4-bisphosphate; 1D-myo-Inositol 1,4-bisphosphate

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

> <FORMULA>
C6H14O12P2

> <MASS>
340.11568

> <MONOISOTOPIC_MASS>
339.99605

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1

> <INCHIKEY>
PELZSPZCXGTUMR-RTPHHQFDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3628157

> <CAS_REGISTRY_NUMBER>
47055-78-7

> <DRUGBANK_ACCESSION>
DB03158

> <KEGG_COMPOUND_ACCESSION>
C01220

> <KNAPSACK_ACCESSION>
C00007484

> <PDBECHEM_ACCESSION>
2IP

$$$$