(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

• ChemBase ID: 3183
• Molecular Formular: C6H10O7
• Molecular Mass: 194.1394
• Monoisotopic Mass: 194.04265266
• SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)C(=O)O
• Canonical SMILES: O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-BKBMJHBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: α-D-galacturonic acid
• Synonyms: Galacturonic Acid; Polygalacturonic acid, M.W. 25,000-50,000; 聚半乳糖醛酸, M.W. 25,000-50,000

Database IDs

• CAS Number: 25990-10-7; 14982-50-4
• MDL Number: MFCD00131972
• PubChem SID: 160966627
• PubChem CID: 445929

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 35.7908 cm^3
• Polarizability: 15.209947 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.3
• LOG S: 0.18
• Solubility (Water): 2.95e+02 g/l

PROPERTIES

Physical Property

• Optical Rotation: +250 (c=1 in 0.1N NaOH)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

DETAILS

DrugBank - DB03511

Drug information: experimental