3,4,5,6-tetrahydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

• ChemBase ID: 155141
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O
• Canonical SMILES: O=CC(C(C(C(CO)O)O)O)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2
• InChIKey: PZDOWFGHCNHPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6-tetrahydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: 3,4,5,6-tetrahydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• Synonyms: α-D-Glc-(1→2)-D-Glc; 2-O-α-D-Glucopyranosyl-D-glucose; Kojibiose

Database IDs

• CAS Number: 2140-29-6
• MDL Number: MFCD00214308
• PubChem SID: 24896205; 162249279
• PubChem CID: 4390805

CALCULATED PROPERTIES

• Acid pKa: 11.81098
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.339196
• LogD (pH = 7.4): -5.339213
• Log P: -5.339196
• Molar Refractivity: 69.7589 cm^3
• Polarizability: 29.065626 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPAE/PAD)
• Empirical Formula (Hill Notation): C12H22O11

DETAILS

Sigma Aldrich - K1382

Biochem/physiol Actions
Kojibiose is an inhibitor of plant glucosidase I. It inhibits the removal of terminal glucose from the high-mannose oligosaccharide (Glc)3(Man)9(GlcNAc)2, either from the free oligosaccharide or from the oligosaccharide attached to a protein via N-linkage.