(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

• ChemBase编号: 102770
• 分子式: C6H12O6
• 平均质量: 180.15588
• 单一同位素质量: 180.0633881
• SMILES: O=C([C@@H](O)[C@@H](O)[C@H](O)CO)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@@H](C(=O)CO)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
• InChIKey: BJHIKXHVCXFQLS-PQLUHFTBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• IUPAC传统名: tagatose
• 别名: D-塔格糖; D-(-)-TAGATOSE; D-Tagatose; Tagatose; D-(-)-Tagatose

登记号

• CAS号: 17598-81-1; 87-81-0
• EC号: 201-772-3
• MDL号: MFCD00134449
• Beilstein号: 1724555
• 默克索引号: 149030
• PubChem SID: 162090364; 24900070
• PubChem CID: 92092
• Chemspider ID: 83142
• 维基百科标题: Tagatose

理论计算性质

• Acid pKa: 9.481385
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.2670772
• LogD (pH = 7.4): -3.2706153
• Log P: -3.267032
• 摩尔折射率: 37.5618 cm^3
• 极化性: 15.251392 Å^3
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless
• 外观: White solid
• 熔点: 129-135°C; 130-133°C; 130-136 °C; 133–135 °C
• 比旋光度: [α]20/D -6±1°, c = 1% in H2O; -4.7 (c=1 in water)
• 甜度: 0.9 × sucrose

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: WW1100000
• 德国WGK号: 3
• TSCA收录: 否
• NFPA704:
  

  0

  0

  0
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.5%; ≥99.0% (HPLC); 99%
• Empirical Formula (Hill Notation): C6H12O6

详细说明

MP Biomedicals - 02102998

Mixed anomers
Crystalline

Sigma Aldrich - T2751

Biochem/physiol Actions
Potential sugar substitute rarely found in nature. Produced using a biotransformation method with L-arabinose isomerase as the biocatalyst and D-galactose as the substrate.1
包装
1, 5 g in poly bottle
100, 250 mg in poly bottle
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. T2751.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 86240

Biochem/physiol Actions
Potential sugar substitute rarely found in nature. Produced using a biotransformation method with L-arabinose isomerase as the biocatalyst and D-galactose as the substrate.1