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

• ChemBase ID: 132426
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
• InChIKey: DKXNBNKWCZZMJT-WELRSGGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• Synonyms: β-D-Glc-(1→4)-D-Glc; D-(+)-Cellobiose; 4-O-β-D-Glucopyranosyl-D-glucose; 4-O-β-D-吡喃葡萄糖基-D-葡萄糖; D-(+)-纤维二糖

Database IDs

• CAS Number: 528-50-7
• EC Number: 208-436-5
• MDL Number: MFCD00136034
• Beilstein Number: 93795
• PubChem SID: 162226703; 24892946; 24853246
• PubChem CID: 20056755

CALCULATED PROPERTIES

• Acid pKa: 11.629618
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.3391967
• LogD (pH = 7.4): -5.339222
• 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

Physical Property

• Melting Point: ~235 °C (dec.); 239 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +34±1°, 15 hr, c = 10% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥99.0%; ≥99.0% (HPLC)
• Grade: for microbiology
• Ignition Residue: ≤0.1% (as SO4)
• Cation Traces: As: ≤0.1 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Loss on Drying: ≤1% loss on drying, 110 °C
• Empirical Formula (Hill Notation): C12H22O11

DETAILS

Sigma Aldrich - C7252

包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7252.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7252.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.