hydrate {[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]oxy}calcio (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate

• ChemBase ID: 155577
• Molecular Formular: C12H20CaO15
• Molecular Mass: 444.3562
• Monoisotopic Mass: 444.04281092
• SMILES: C([C@H]([C@H]([C@@H](C(=O)C(=O)O[Ca]OC(=O)C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O.O
• Canonical SMILES: OC[C@H]([C@H]([C@@H](C(=O)C(=O)O[Ca]OC(=O)C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O.O
• InChI: InChI=1S/2C6H10O7.Ca.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-4,7-10H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+;;/m11../s1
• InChIKey: LBTJSFDOKRLTMQ-LWDDDOIUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]oxy}calcio (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• IUPAC Traditional name: hydrate {[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]oxy}calcio (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• Synonyms: D-Arabino-2-hexulopyranosonic acid hemicalcium salt hydrate; Calcium 2-keto-D-gluconate; 2-Keto-D-gluconic acid hemicalcium salt hydrate

Database IDs

• CAS Number: 1040352-40-6
• EC Number: 206-075-8
• MDL Number: MFCD00149104
• Beilstein Number: 3808734
• PubChem SID: 162249715; 24896242; 24881946
• PubChem CID: 16217552

CALCULATED PROPERTIES

• Acid pKa: 8.474023
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -3.7630606
• LogD (pH = 7.4): -3.7984426
• Log P: -3.7626
• Molar Refractivity: 73.4538 cm^3
• Polarizability: 33.097187 Å^3
• Polar Surface Area: 248.58 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (TLC)
• Quality Level: PREMIUM
• Linear Formula: C6H9O7 · ½Ca · xH2O

DETAILS

Sigma Aldrich - 60715

Other Notes
Determination of 2-ketoaldonic and aldonic acids produced by ketogenic bacterial fermentation1