2,3-dihydroxypropyl heptadecanoate

• ChemBase编号: 177869
• 分子式: C20H40O4
• 平均质量: 344.5292
• 单一同位素质量: 344.29265976
• SMILES: C(C(CO)O)OC(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3
• InChIKey: SVUQHVRAGMNPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxypropyl heptadecanoate
• IUPAC传统名: 2,3-dihydroxypropyl heptadecanoate
• 别名: Octadecanoic Acid 2,3-Dihydroxypropyl Ester; 1-Monostearin; (+/-)-2,3-Dihydroxy-propyl Octadecanoate; 1-Glyceryl Stearate; 1-Monooctadecanoylglycerol; Aldo 33; Aldo 75; Aldo MSD; NSC 3875; Sandin EU; Stearic Acid α-Monoglyceride; Stearic Acid 1-Monoglyceride; Tegin 55G; α-Monostearin; 1-Stearoyl-rac-glycerol

登记号

• CAS号: 123-94-4
• PubChem SID: 164233779
• PubChem CID: 107036

理论计算性质

• Acid pKa: 13.619246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5266085
• LogD (pH = 7.4): 5.5266085
• Log P: 5.5266085
• 摩尔折射率: 98.7085 cm^3
• 极化性: 39.56701 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - S686560

One of the panels of serum metabolic biomarkers for detecting and diagnosing cancer, especial ovarian cancer.

参考文献

• Broadhurst, D., et al.: Metabolomics, 2, 171 (2006)
• Karim, S., et al.: Plant Mol. Biol., 64, 371 (2006)
• Shi, J., et al.: Nat. Biotechnol., 25, 930 (2006)