(2-{[(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 156184
• Molecular Formular: C22H46NO7P
• Molecular Mass: 467.576901
• Monoisotopic Mass: 467.30118945
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1
• InChIKey: VXUOFDJKYGDUJI-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: L-a-lysophosphatidylcholine
• Synonyms: 3-sn-Lysophosphatidylcholine, 1-myristoyl; L-γ-Myristoyl-α-lysolecithin; Lysolecithin, tetradecanoyl; Myristoyl L-α-lysophosphatidylcholine; 1-Myristoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 20559-16-4
• MDL Number: MFCD00036902
• Beilstein Number: 5776231
• PubChem SID: 162250322
• PubChem CID: 460604

CALCULATED PROPERTIES

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3271089
• LogD (pH = 7.4): 2.327205
• Log P: 0.30360514
• Molar Refractivity: 133.0717 cm^3
• Polarizability: 49.15412 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C22H46NO7P