(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

• ChemBase编号: 4764
• 分子式: C22H32O3
• 平均质量: 344.48768
• 单一同位素质量: 344.23514488
• SMILES: OC(=O)CC[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)O)O
• InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
• InChIKey: IFRKCNPQVIJFAQ-HBUOOPIGSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
• IUPAC传统名: (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
• 别名: (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

登记号

• PubChem SID: 99443582; 160968196
• PubChem CID: 24875301

理论计算性质

JChem

• Acid pKa: 4.644927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6107416
• LogD (pH = 7.4): 2.8333035
• Log P: 5.5216537
• 摩尔折射率: 112.9047 cm^3
• 极化性: 40.955914 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.01
• LOG S: -5.44
• 溶解度: 1.24e-03 g/l

详细说明

DrugBank - DB07111

Drug information: experimental