(3S,4S)-1,3,4,5-tetrahydroxypentan-2-one

• ChemBase编号: 3582
• 分子式: C5H10O5
• 平均质量: 150.1299
• 单一同位素质量: 150.05282342
• SMILES: OC[C@H](O)[C@H](O)C(=O)CO
• Canonical SMILES: OC[C@@H]([C@@H](C(=O)CO)O)O
• InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1
• InChIKey: ZAQJHHRNXZUBTE-UCORVYFPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1,3,4,5-tetrahydroxypentan-2-one
• IUPAC传统名: L-ribulose
• 别名: L-苏式-戊酮糖; 苏式-2-戊酮糖; L-木酮糖; D-Xylulose; threo-2-Pentulose; L-threo-Pentulose; L-Xylulose; L-Adonose; L-erythro-2-Pentulose; L-Ribulose

登记号

• CAS号: 527-50-4; 551-84-8; 2042-27-5
• MDL号: MFCD00075347
• PubChem SID: 24902124; 160967020; 46505615
• PubChem CID: 644111

理论计算性质

JChem

• Acid pKa: 10.569923
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6367006
• LogD (pH = 7.4): -2.6369903
• Log P: -2.636697
• 摩尔折射率: 31.5993 cm^3
• 极化性: 12.73608 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.16
• LOG S: 0.65
• 溶解度: 6.78e+02 g/l

分子性质

理化性质

• 外观: light yellow syrup
• 闪点: >113 °C; >235.4 °F; 113 °C; 235.4 °F
• 比旋光度: [α]/D +16.5±1.5°, c = 0.1 in H2O; [α]20/D +26°, c = 1 in H2O

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~95%; ≥90% (HPLC)
• Empirical Formula (Hill Notation): C5H10O5

详细说明

DrugBank - DB03947

Drug information: experimental

Sigma Aldrich - 75436

Biochem/physiol Actions
Important metabolite in pentose interconversions, for analyzing L-ribose isomerase1, engineering yeast for xylose metabolism2, interesting chiral pool compound3.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 75436.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.