Marvin  04131010582D          

  9  6  0  0  0  0            999 V2000
   14.3962   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1089   -3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8251   -4.0571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1054   -2.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2540   -4.0510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9667   -3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6829   -4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9631   -2.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5238   -4.9442    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  3   3  -1   5  -1   9   2
M  END
> <ID>
CHEBI:3310

> <NAME>
calcium acetate

> <DEFINITION>
The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces.

> <STAR>
3

> <SYNONYM>
lime pyrolignite; lime acetate; gray acetate of lime; calcium(II) acetate; calcium ethanoate; Ca(OAc)2; brown acetate of lime; acetate of lime

> <IUPAC_NAME>
calcium diacetate

> <FORMULA>
C4H6CaO4

> <MASS>
158.16600

> <MONOISOTOPIC_MASS>
157.98920

> <CHARGE>
0

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

> <INCHI>
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHIKEY>
VSGNNIFQASZAOI-UHFFFAOYSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
3692527

> <CAS_REGISTRY_NUMBER>
62-54-4

> <GMELIN_REGISTRY_NUMBER>
22320

> <CHEMIDPLUS>
62-54-4

> <DRUGBANK_ACCESSION>
DB00258

> <KEGG_DRUG_ACCESSION>
D00931

> <NIST_CHEMISTRY_WEBBOOK>
62-54-4

$$$$