(8Z,11Z,14Z)-(8,9,11,12,14,15-2H6)icosa-8,11,14-trienoic acid

• ChemBase编号: 167959
• 分子式: C20H34O2
• 平均质量: 306.48276
• 单一同位素质量: 306.25588033
• SMILES: C(=C\C/C=C\C/C=C\CCCCC)CCCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=CCCCCCCC(=O)O
• InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
• InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N

名称和登记号

名称

• IUPAC标准名: (8Z,11Z,14Z)-(8,9,11,12,14,15-^2H₆)icosa-8,11,14-trienoic acid
• IUPAC传统名: (8Z,11Z,14Z)-(8,9,11,12,14,15-^2H₆)icosa-8,11,14-trienoic acid
• 别名: (8Z,11Z,14Z)-8,11,14-Eicosatrienoic Acid-d6; (Z,Z,Z)-8,11,14-Eicosatrienoic Acid-d6; 8,11,14-Eicosatrienoic Acid-d6; 8,11,14-all-cis-Eicosatrienoic Acid-d6; Bishomo-γ-linolenic Acid-d6; DGLA-d6; Dihomo-γ-linolenic Acid-d6; Ro 12-1989-d6; all-cis-8,11,14-Eicosatrienoic Acid-d6; cis-8,cis-11,cis-14-Eicosatrienoic Acid-d6; γ-Homolinolenic Acid-d6; cis-8,11,14-Eicosatrienoic Acid-d6

登记号

• PubChem SID: 162262092
• PubChem CID: 71316311

理论计算性质

• Acid pKa: 4.8858237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.24093
• LogD (pH = 7.4): 4.4736137
• Log P: 6.9490924
• 摩尔折射率: 98.8374 cm^3
• 极化性: 37.38399 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - E477932

Labelled cis-8,11,14-Eicosatrienoic acid (E477930). cis-8,11,14-Eicosatrienoic acid is a fatty acid which has selective tumoricidal action.

参考文献

• Das, U., et al.: Cancer Lett., 56, 235 (1991)
• Rudra, P., et al.: Anticancer Res., 21, 29 (1991)
• Menendez, J., et al.: Breast Cancer Res. Treat., 72, 203 (1991)