9,10-dihydroxyoctadecanoic acid

• ChemBase编号: 167876
• 分子式: C18H36O4
• 平均质量: 316.47604
• 单一同位素质量: 316.26135963
• SMILES: C(CCCCCCC(C(CCCCCCCC(=O)O)O)O)C
• Canonical SMILES: CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
• InChI: InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
• InChIKey: VACHUYIREGFMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dihydroxyoctadecanoic acid
• IUPAC传统名: 9,10-dihydroxystearic acid
• 别名: (9R,10R)-rel-9,10-Dihydroxyoctadecanoic Acid; trans-9,10-Dihydroxystearic Acid; rac threo-9,10-Dihydroxystearic Acid

登记号

• CAS号: 2391-05-1
• PubChem SID: 162262009
• PubChem CID: 89377

理论计算性质

• Acid pKa: 4.6153255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7471685
• LogD (pH = 7.4): 1.9705827
• Log P: 4.684098
• 摩尔折射率: 89.3166 cm^3
• 极化性: 35.6328 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 92-94°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D454750

A compound having PPAR ligand activity containing hydroxy fatty acids. A metabolite of oleic acid.

参考文献

• Lecka-Czernik, B., et al.: Endocrinology, 143, 2376 (2002)
• LI, Q., et al.: J. Biol. Chem., 279, 11570 (2002)
• Velasco, J., et al.: J. Agr. Food Chem., 52(2002)
• 4438 (2002)