(2S)-2-hexadecanamido-3-(phosphonooxy)propanoic acid

• ChemBase编号: 154975
• 分子式: C19H38NO7P
• 平均质量: 423.481281
• 单一同位素质量: 423.23858919
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)COP(=O)(O)O
• InChI: InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17(19(22)23)16-27-28(24,25)26/h17H,2-16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t17-/m0/s1
• InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hexadecanamido-3-(phosphonooxy)propanoic acid
• IUPAC传统名: (2S)-2-hexadecanamido-3-(phosphonooxy)propanoic acid
• 别名: N-Palmitoyl-L-serine phosphoric acid; L-NASPA

登记号

• CAS号: 155915-46-1
• MDL号: MFCD02684035
• PubChem SID: 162249113
• PubChem CID: 6610239

理论计算性质

• Acid pKa: 1.3289009
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.41985342
• LogD (pH = 7.4): -2.0817924
• Log P: 4.5495877
• 摩尔折射率: 106.7976 cm^3
• 极化性: 42.430733 Å^3
• 极化表面积: 133.16 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble10 mg/mL; ethanol: soluble10 mg/mL
• 外观: off-white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (TLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C19H38NO7P

详细说明

Sigma Aldrich - P0247

Application
Used to characterize the LPA receptor (Edg-7). EC50 = 5.3 nM.
Biochem/physiol Actions
Competitive mammalian lysophosphatitic acid (LPA) receptor agonist; LPA mimetic; potent reversible antagonist of the LPA receptors expressed in Xenopus oocytes.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P0247.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.