trilithium(1+) ion 3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate hydrate

• ChemBase编号: 155792
• 分子式: C6H12Li3O8P
• 平均质量: 263.951441
• 单一同位素质量: 264.07499262
• SMILES: [Li+].[Li+].[Li+].CC(CCOP(=O)([O-])[O-])(CC(=O)[O-])O.O
• Canonical SMILES: [O-]C(=O)CC(CCOP(=O)([O-])[O-])(O)C.[Li+].[Li+].[Li+].O
• InChI: InChI=1S/C6H13O7P.3Li.H2O/c1-6(9,4-5(7)8)2-3-13-14(10,11)12;;;;/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12);;;;1H2/q;3*+1;/p-3
• InChIKey: VYTYNAKRCDFACM-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trilithium(1+) ion 3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate hydrate
• IUPAC传统名: trilithium(1+) ion 3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate hydrate
• 别名: rac-5-Phosphomevalonate trilithium salt; (±)-Mevalonic acid 5-phosphate trilithium salt hydrate

登记号

• CAS号: 868553-49-5(anhydrous)
• MDL号: MFCD12912391
• PubChem SID: 162249930
• PubChem CID: 71312224

理论计算性质

• Acid pKa: 1.7109013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8524523
• LogD (pH = 7.4): -7.22883
• Log P: -1.2169456
• 摩尔折射率: 53.978 cm^3
• 极化性: 17.897243 Å^3
• 极化表面积: 132.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95% (TLC)
• 杂质: ~5% water
• Empirical Formula (Hill Notation): C6H10Li3O7P · xH2O

详细说明

Sigma Aldrich - 79849

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.