3,4,5-trihydroxy-6-(phosphonooxy)oxane-2-carboxylic acid lithium

• ChemBase ID: 155173
• Molecular Formular: C6H11LiO10P
• Molecular Mass: 281.060301
• Monoisotopic Mass: 281.02498773
• SMILES: [Li].C1(C(C(OC(C1O)OP(=O)(O)O)C(=O)O)O)O
• Canonical SMILES: OC1C(O)C(OC(C1O)C(=O)O)OP(=O)(O)O.[Li]
• InChI: InChI=1S/C6H11O10P.Li/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14;/h1-4,6-9H,(H,10,11)(H2,12,13,14)
• InChIKey: NHVDDQBTNXSQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-(phosphonooxy)oxane-2-carboxylic acid lithium
• IUPAC Traditional name: 3,4,5-trihydroxy-6-(phosphonooxy)oxane-2-carboxylic acid lithium
• Synonyms: α-D-Galacturonic acid 1-phosphate lithium salt

Database IDs

• MDL Number: MFCD00057548
• PubChem SID: 162249311; 24895190
• PubChem CID: 16219417

CALCULATED PROPERTIES

• Acid pKa: 1.1499391
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -7.350473
• LogD (pH = 7.4): -9.642143
• Log P: -2.7358308
• Molar Refractivity: 46.6637 cm^3
• Polarizability: 19.877356 Å^3
• Polar Surface Area: 173.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C6H11O10P · xLi+

DETAILS

Sigma Aldrich - G4884

General description
α-D-Galacturonic acid was found to be a component of Lipid A isolated from Mesorhizobium huakuii. 1