(2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 172323
• 分子式: C21H38O4
• 平均质量: 354.52402
• 单一同位素质量: 354.2770097
• SMILES: OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O
• InChI: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1
• InChIKey: WECGLUPZRHILCT-GSNKCQISSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: (2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: α-Linoleic Acid (2S)-2,3-Dihydroxypropyl Ester; (9Z,12Z)-9,12-Octadecadienoic Acid (2S)-2,3-Dihydroxypropyl Ester; 1-Linoleoyl-(2S)-glycerol

登记号

• CAS号: 67968-46-1
• PubChem SID: 164228233
• PubChem CID: 6436630

理论计算性质

• Acid pKa: 13.619246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.247334
• LogD (pH = 7.4): 5.2473335
• Log P: 5.247334
• 摩尔折射率: 105.5427 cm^3
• 极化性: 40.927094 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - L467955

(9Z,12Z)-9,12-Octadecadienoic Acid (2S)-2,3-Dihydroxypropyl Ester is a monoacylglycerol (MAG) based unsaturated fatty acid derivative.

参考文献

• Garcia, P. et al.: J. Sep. Sci., 34, 999 (2011)
• Takagi, T. et al.: LIpids, 25, 398 (2011)