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Alpha-calcium ketoglutarate monohydrate

CAT: 0013-GTR19155194-01Size: 1 gDry Ice: NoHazardous: No
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Description
Alpha-calcium ketoglutarate monohydrate is the calcium salt form of Alpha-ketoglutarate, which is involved in the tricarboxylic acid cycle in organisms.
CAS Number
402726-78-7
Purity
>98% (HPLC)
Smiles
O=C ([O-]) C (CCC ([O-]) =O) =O.[H]O[H].[Ca+2]
Molecular Formula
C5H6CaO6
Molecular Weight
202.18
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Calcium alpha-ketoglutarate Monohydrate
CAS Number402726-78-7
PubChem CID45357500
IUPAC Namecalcium;2-oxopentanedioate;hydrate
Molecular FormulaC5H6CaO6
Molecular Weight202.18
Topological Polar Surface Area98.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity160
SMILES
C(CC(=O)[O-])C(=O)C(=O)[O-].O.[Ca+2]
InChI
InChI=1S/C5H6O5.Ca.H2O/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);;1H2/q;+2;/p-2
InChIKey
VWPLIFKKLCVFCQ-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Calcium alpha-ketoglutarate Monohydrate
CAS: 402726-78-7
CID: 45357500
Formula: C5H6CaO6
MW: 202.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.18
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass201.9790288
Monoisotopic Mass201.9790288
Topological Polar Surface Area98.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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