(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编号: 132426
• 分子式: C12H22O11
• 平均质量: 342.29648
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: 4-O-β-D-吡喃葡萄糖基-D-葡萄糖; D-(+)-纤维二糖; β-D-Glc-(1→4)-D-Glc; D-(+)-Cellobiose; 4-O-β-D-Glucopyranosyl-D-glucose

登记号

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

理论计算性质

• Acid pKa: 11.629618
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -5.3391967
• LogD (pH = 7.4): -5.339222
• Log P: -5.339196
• 摩尔折射率: 69.7589 cm^3
• 极化性: 29.065626 Å^3
• 极化表面积: 197.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

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

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98%; ≥99.0%; ≥99.0% (HPLC)
• 级别: for microbiology
• 燃烧残渣: ≤0.1% (as SO4)
• 痕量阳离子: 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
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• 干燥失重: ≤1% loss on drying, 110 °C
• Empirical Formula (Hill Notation): C12H22O11

详细说明

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.