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

• ChemBase ID: 172518
• Molecular Formular: C36H62O31
• Molecular Mass: 990.85888
• Monoisotopic Mass: 990.3275052
• SMILES: [C@@H]1([C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@H](O[C@@H]2C(CO)O[C@@H](C([C@H]2O)O)O[C@@H]2C(CO)OC(C([C@H]2O)O)O)C([C@H]([C@@H]1O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7?,8?,9?,10?,11?,12?,13-,14+,15-,16-,17-,18-,19-,20?,21?,22?,23?,24?,25?,26-,27-,28-,29-,30-,31?,32-,33-,34-,35-,36-/m1/s1
• InChIKey: OCIBBXPLUVYKCH-VCIHZLQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-D-glucose; Amylohexaose; Maltohexaose

Database IDs

• CAS Number: 34620-77-4
• PubChem SID: 164228428
• PubChem CID: 71749891

CALCULATED PROPERTIES

• Acid pKa: 11.150735
• H Acceptors: 31
• H Donor: 20
• LogD (pH = 5.5): -11.786718
• LogD (pH = 7.4): -11.786795
• Log P: -11.786717
• Molar Refractivity: 197.9899 cm^3
• Polarizability: 84.22721 Å^3
• Polar Surface Area: 506.13 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 204-206°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M160100

A novel glucosylation enzyme. Standard type oligosaccharide.

REFERENCES

• Moon, Y., et al.: J. Agric. Food Chem., 54, 1230 (1999)
• Kuriki, T., et al.: J. Biosci. Bioeng., 87, 557 (1999)
• Meulenbeld, G., et al.: Biotechnol. Bioeng., 70, 363 (1999)