(2-{[2-(docosa-4,6,10,14,16,18-hexaenoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 105228
• Molecular Formular: C46H82NO7P
• Molecular Mass: 792.119541
• Monoisotopic Mass: 791.5828906
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/CCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CC/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/CCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h10,12,14,16,18,20,24-25,29,31,33,35,45H,6-9,11,13,15,17,19,21-23,26-28,30,32,34,36-44H2,1-5H3
• InChIKey: AOQQCMFEWHAFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(docosa-4,6,10,14,16,18-hexaenoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2-(docosa-4,6,10,14,16,18-hexaenoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: 1-O-HEXADECYL-2-O-DOCOSAHEXAENOYL-sn-GLYCERO-3-PHOSPHORYLCHOLINE

Database IDs

• PubChem SID: 162105887
• PubChem CID: 71300192

CALCULATED PROPERTIES

• Acid pKa: 1.8550607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.013978
• LogD (pH = 7.4): 11.014074
• Log P: 8.990474
• Molar Refractivity: 250.4161 cm^3
• Polarizability: 91.91935 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159121

Purity: 98%
PAF precursor in the lipid remodeling pathway.

REFERENCES

• Lee, T.C., et al., J. Biol. Chem. , 265 : 4181 (1990).