Marvin  03300608562D          

 13  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.2135    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9520   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <ID>
CHEBI:4496

> <NAME>
calcium hydrogenphosphate dihydrate

> <STAR>
3

> <SYNONYM>
phosphoric acid, calcium salt (1:1), dihydrate; Dibasic calcium phosphate dihydrate; Dibasic calcium phosphate; calcium monohydrogen phosphate dihydrate; CaHPO4.2H2O

> <IUPAC_NAME>
calcium hydrogenphosphate--water (1/2)

> <FORMULA>
CaH5O6P; HO4P.2H2O.Ca

> <MASS>
172.08786

> <MONOISOTOPIC_MASS>
171.94497

> <CHARGE>
0

> <SMILES>
[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O

> <INCHI>
InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2

> <INCHIKEY>
XAAHAAMILDNBPS-UHFFFAOYSA-L

> <CAS_REGISTRY_NUMBER>
7789-77-7

> <CHEMIDPLUS>
7789-77-7

> <KEGG_DRUG_ACCESSION>
D00937

$$$$