N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide

• ChemBase编号: 155722
• 分子式: C28H41NO3
• 平均质量: 439.63004
• 单一同位素质量: 439.30864418
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCc1ccc(c(c1)O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)
• InChIKey: MVVPIAAVGAWJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide
• IUPAC传统名: N-arachidonoyl dopamine
• 别名: AA-DA; Arachidonyl dopamine; N-[2,3-(4-Dihydroxyphenyl)ethyl]-5Z,8Z,11Z,14Z-eicosatetraenamide; NADA; Arachidonoyl dopamine

登记号

• MDL号: MFCD03412031
• PubChem SID: 162249860; 24891376
• PubChem CID: 6483059

理论计算性质

• Acid pKa: 9.2869005
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 7.409837
• LogD (pH = 7.4): 7.404346
• Log P: 7.409908
• 摩尔折射率: 140.0023 cm^3
• 极化性: 52.329502 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: ethanol solution

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1170
• 德国WGK号: 1
• 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: 11-36/37/38
• 安全公开号: 16-26-36
• RID/ADR: UN 1170 3/PG 2
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C28H41NO3

详细说明

Sigma Aldrich - A8848

Biochem/physiol Actions
Endogenous VR1 vanilloid receptor ligand.
Other Notes
Hybrid analog that incorporates components of the anandamide and capsaicin molecules.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A8848.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.