[(3,4,5,6-tetrahydroxy-2-oxohexyl)oxy]phosphonic acid barium dihydride

• ChemBase ID: 153440
• Molecular Formular: C6H13BaO9P
• Molecular Mass: 397.462781
• Monoisotopic Mass: 397.93496563
• SMILES: C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O.[Ba]
• Canonical SMILES: OCC(C(C(C(=O)COP(=O)(O)O)O)O)O.[Ba]
• InChI: InChI=1S/C6H13O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3,5-8,10-11H,1-2H2,(H2,12,13,14)
• InChIKey: MOABIPIXBGNVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4,5,6-tetrahydroxy-2-oxohexyl)oxy]phosphonic acid barium dihydride
• IUPAC Traditional name: (3,4,5,6-tetrahydroxy-2-oxohexyl)oxyphosphonic acid barium dihydride
• Synonyms: D-Fructose 1-phosphate barium salt

Database IDs

• CAS Number: 53823-70-4
• EC Number: 258-811-2
• MDL Number: MFCD00037899
• PubChem SID: 24894733; 162247579
• PubChem CID: 16219345

CALCULATED PROPERTIES

• Acid pKa: 1.1785944
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.839341
• LogD (pH = 7.4): -6.958299
• Log P: -3.3905978
• Molar Refractivity: 48.4347 cm^3
• Polarizability: 19.885412 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%
• Linear Formula: C6H11O9PBa

DETAILS

Sigma Aldrich - F0877

Application
D-Fructose 1-phosphate is an effector of the metabolic regulator Cra of Pseudomonas putida and inhibitor of translation of SugR, a pleiotropic transcriptional repressor, in Corynebacterium glutamicum.