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

• ChemBase ID: 105242
• Molecular Formular: C26H56NO6P
• Molecular Mass: 509.699701
• Monoisotopic Mass: 509.38452515
• SMILES: CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3
• InChIKey: XKBJVQHMEXMFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-hydroxy-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2-hydroxy-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: Lyso-PAF c-18; 1-O-OCTADECYL-sn-GLYCERO-3-PHOSPHORYLCHOLINE; 1-O-Octadecyl-sn-glycero-3-phosphocholine; Lyso-C18-platelet activating factor; Lyso-PAF-C18; γ-O-Octadecyl-L-α-lysophosphatidylcholine

Database IDs

• CAS Number: 74430-89-0
• PubChem SID: 162093584
• PubChem CID: 3985

CALCULATED PROPERTIES

• Acid pKa: 1.8553442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4861794
• LogD (pH = 7.4): 4.486275
• Log P: 2.4626753
• Molar Refractivity: 151.7211 cm^3
• Polarizability: 56.394424 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159188

Purity: 99%
Inactive platelet activating factor metabolite.

REFERENCES

• Wykle, R.L., et al., Biochem. Biophys. Res. Commun. , 100 : 1651 (1981).