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

• ChemBase ID: 169544
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C1(C(C(C(OC1CO)O)OC1OC(C(C(C1O)O)O)CO)O)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2
• InChIKey: HIWPGCMGAMJNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol
• IUPAC Traditional name: sophorose
• Synonyms: Gal1-α-2Gal; 2-O-α-D-Galactopyranosyl-D-galactose; 2-O-(α-D-Galactopyranosyl)-D-galactose

Database IDs

• CAS Number: 93601-68-4
• PubChem SID: 162263676
• PubChem CID: 4623424

CALCULATED PROPERTIES

• Acid pKa: 11.267477
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034335
• Log P: -4.703375
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 101-103°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - G154700

2-O-(α-D-Galactopyranosyl)-D-galactose is used in determination of antibody potency in blood serum by ELISA

REFERENCES

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• 91 (5)
• Kelly, R.F., et al.: Mol. Microbiol., 10 (5)
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• Stortz, C.A., et al.: J. Carbohydr. Chem., 13 (5)
• 235 (5)
• Neethling, F.A., et al.: Transplantation, 57 (5)
• 959 (1994)