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

• ChemBase ID: 133552
• Molecular Formular: C18H32O15
• Molecular Mass: 488.43768
• Monoisotopic Mass: 488.17412032
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16?,17-,18+/m0/s1
• InChIKey: XNBZPOHDTUWNMW-OUUCXATCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6S)-2-{[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: β-tri
• Synonyms: α-D-Gal-(1→3)-(α-L-Fuc-[1→2])-D-Gal; Blood group B trisaccharide; B-Trisaccharide

Database IDs

• CAS Number: 49777-14-2
• MDL Number: MFCD01311891
• PubChem SID: 162227829
• PubChem CID: 10206531

CALCULATED PROPERTIES

• Acid pKa: 11.22935
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -5.4273014
• LogD (pH = 7.4): -5.427365
• Log P: -5.4273005
• Molar Refractivity: 99.2063 cm^3
• Polarizability: 42.065292 Å^3
• Polar Surface Area: 248.45 Å^2
• Rotatable Bonds: 6
• 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: 2-8°C

DETAILS

Sigma Aldrich - B1422

Application
Blood group B trisaccharide may be used to isolate, identify and characterize blood group trisaccharide specific lectins and ligands.