sodium (3R)-3,5-dihydroxy-3-methylpentanoate

• ChemBase编号: 153231
• 分子式: C6H11NaO4
• 平均质量: 170.13891
• 单一同位素质量: 170.05550311
• SMILES: CC(CCO)(CC(=O)[O-])O.[Na+]
• Canonical SMILES: OCCC(CC(=O)[O-])(O)C.[Na+]
• InChI: InChI=1S/C6H12O4.Na/c1-6(10,2-3-7)4-5(8)9;/h7,10H,2-4H2,1H3,(H,8,9);/q;+1/p-1/t6-;/m1./s1
• InChIKey: RIYNLCMADQUBEM-FYZOBXCZSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R)-3,5-dihydroxy-3-methylpentanoate
• IUPAC传统名: sodium (R)-mevalonate
• 别名: Sodium (R)-3,5-dihydroxy-3-methylpentanoate; Sodium (R)-3,5-dihydroxy-3-methylvalerate; (R)-Mevalonic acid sodium salt

登记号

• CAS号: 96949-03-0
• MDL号: MFCD17215922
• PubChem SID: 162247370
• PubChem CID: 71311618

理论计算性质

• Acid pKa: 4.384681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2391148
• LogD (pH = 7.4): -3.993144
• Log P: -1.0933796
• 摩尔折射率: 45.3485 cm^3
• 极化性: 13.548565 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D +8.5±0.5°, c = 1 in 1 M NaOH

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 41
• 安全公开号: 26-39
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0% (GC)
• 杂质: ≤10% water; 13.0-14.1% sodium(calc. on dry substance)
• Empirical Formula (Hill Notation): C6H11NaO4

详细说明

Sigma Aldrich - 41288

Biochem/physiol Actions
Metabolite of the mevalonate pathway, which plays a key role in the biosynthesis of sterols, dolichol, heme and ubiquinone. Of interest for research in the disease areas oncology, autoimmune diseases, artherosclerosis and Alzheimer disease, as well as for inherited deficiencies of mevalonate kinase.