(2-{[(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase编号: 153751
• 分子式: C33H66NO9P
• 平均质量: 651.852201
• 单一同位素质量: 651.44751933
• SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCC(=O)O)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/t31-/m1/s1
• InChIKey: ZDFOCDTXDPKJKA-WJOKGBTCSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC传统名: (2-{[(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• 别名: 1-O-Hexadecyl-2-O-(9-carboxyoctanoyl)-sn-glyceryl-3-phosphocholine; 1-O-Hexadecyl-2-azelaoyl-sn-glycero-3-phosphocholine; hexadecyl azelaoyl phosphatidylcholine; Azelaoyl PAF

登记号

• EC号: 200-578-6
• MDL号: MFCD03412018
• PubChem SID: 162247890
• PubChem CID: 17757205

理论计算性质

• Acid pKa: 1.8539555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9989376
• LogD (pH = 7.4): 3.2170694
• Log P: 4.0623693
• 摩尔折射率: 185.5689 cm^3
• 极化性: 69.98275 Å^3
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 34
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: liquid
• 闪点: 14 °C; 57.2 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1170
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11
• 安全公开号: 7-16
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• 保存温度: -20°C

产品相关信息

• 浓度: 10 mg/mL in ethanol
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C33H66NO9P

详细说明

Sigma Aldrich - A6850

Biochem/physiol Actions
Potent PPARγ agonist.
Application
Azelaoyl PAF is a potent PPARγ agonist. Azelaoyl PAF has been used to investigate whether peroxisome proliferator-activated receptors gamma agonists could play a role in the treatment of Friedreich′s ataxia, a neurodegenerative disease due to frataxin deficiency.