calcium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate 2-hydroxypropanoate

• ChemBase ID: 126345
• Molecular Formular: C9H16CaO10
• Molecular Mass: 324.29534
• Monoisotopic Mass: 324.03693769
• SMILES: [Ca+2].[O-]C(=O)C(O)C.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: [O-]C(=O)C(O)C.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca+2]
• InChI: InChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1
• InChIKey: PWKNEBQRTUXXLT-ZBHRUSISSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate 2-hydroxypropanoate
• IUPAC Traditional name: calcium D-gluconate lactate
• Synonyms: Calcium lactate gluconate

Database IDs

• CAS Number: 11116-97-5
• PubChem SID: 162220681
• PubChem CID: 92237
• ATC CODE: A12AA06
• Chemspider ID: 83274
• Wikipedia Title: Calcium_lactate_gluconate

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 49.1081 cm^3
• Polarizability: 15.702201 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 400 g/L in water
• Apperance: white, taste- and odourless, crystalline solid