Ketcher 04082014482D 1   1.00000     0.00000     0

 13  4  0     0  0            999 V2000
   14.5234   -7.8486    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5234   -8.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5234   -7.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5234   -6.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5234   -7.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7427   -6.6008    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -9.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671   -9.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9068   -7.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4972   -8.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -5.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799   -6.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1358  -10.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  0     0  0
M  CHG  5   3  -1   4  -1   5  -1   6   2   7   1
M  END
> <ID>
CHEBI:149427

> <NAME>
ammonium magnesium phosphate hexahydrate

> <DEFINITION>
A hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi.

> <STAR>
3

> <SYNONYM>
struvite; magnesium ammonium phosphate hexahydrate; guanite; azanium magnesium phosphate hexahydrate

> <IUPAC_NAME>
ammonium magnesium phosphate--water (1/6)

> <FORMULA>
H4N.O4P.H2O.H2O.H2O.H2O.H2O.H2O.Mg; NH4MgPO4.6H2O

> <MASS>
245.404

> <MONOISOTOPIC_MASS>
245.03622

> <CHARGE>
0

> <SMILES>
P(=O)([O-])([O-])[O-].[Mg+2].[NH4+].O.O.O.O.O.O

> <INCHI>
InChI=1S/Mg.H3N.H3O4P.6H2O/c;;1-5(2,3)4;;;;;;/h;1H3;(H3,1,2,3,4);6*1H2/q+2;;;;;;;;/p-2

> <INCHIKEY>
CKMXBZGNNVIXHC-UHFFFAOYSA-L

> <CAS_REGISTRY_NUMBER>
13478-16-5

> <CHEMIDPLUS>
15490-91-2

> <WIKIPEDIA_ACCESSION>
Struvite

> <PUBMED_CITATION>
29932016; 30039767; 30156071; 30812998; 31742800; 32045113; 32072707; 32072952; 32079035; 32157751; 32215325

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