{2-[(2-amino-3-hydroxyoctadec-4-en-1-yl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase ID: 105088
• Molecular Formular: C23H49N2O5P
• Molecular Mass: 464.619321
• Monoisotopic Mass: 464.33790931
• SMILES: CCCCCCCCCCCCC/C=C/C(O)C(N)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(COP(=O)(OCC[N+](C)(C)C)[O-])N)O
• InChI: InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3
• InChIKey: JLVSPVFPBBFMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-amino-3-hydroxyoctadec-4-en-1-yl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC Traditional name: {2-[(2-amino-3-hydroxyoctadec-4-en-1-yl phosphonato)oxy]ethyl}trimethylazanium
• Synonyms: SPHINGOSYLPHOSPHORYLCHOLINE

Database IDs

• CAS Number: 1670-26-4
• PubChem SID: 162093312
• PubChem CID: 5353957

CALCULATED PROPERTIES

• Acid pKa: 1.8297435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30242163
• LogD (pH = 7.4): 0.48946673
• Log P: -0.2439917
• Molar Refractivity: 140.0582 cm^3
• Polarizability: 51.45731 Å^3
• Polar Surface Area: 104.84 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158738

Purity: 98%
Calcium release inducer.

REFERENCES

• Yule, D.I., et al., J. Biol. Chem. , 268 : 12353, (1993).