1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-oxopentanedioate;hydrate

2.1.2 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

2.1.3 InChI Key

VWPLIFKKLCVFCQ-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C(CC(=O)[O-])C(=O)C(=O)[O-].O.[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Calcium 2-oxopentanedioate Xhydrate

2. 402726-78-7

3. Calcium;2-oxopentanedioate;hydrate

4. Alpha-ketoglutarate Calcium 1-hydrate

5. 56095-64-8

6. Starbld0008009

7. Schembl21814520

8. Akos015962076

9. Alpha-calcium Ketoglutarate Monohydrate

10. Ac-15580

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₅H₆CaO₆
Molecular Weight	202.18 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	201.9790288 g/mol
Monoisotopic Mass	201.9790288 g/mol
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	160
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Calcium Alpha-Ketoglutarate