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52691-62-0 molecular structure
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(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

ChemBase ID: 105238
Molecular Formular: C24H52NO6P
Molecular Mass: 481.646541
Monoisotopic Mass: 481.35322502
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
Canonical SMILES:
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
InChI:
InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1
InChIKey:
VLBPIWYTPAXCFJ-XMMPIXPASA-N

Cite this record

CBID:105238 http://www.chembase.cn/molecule-105238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
IUPAC Traditional name
(2-{[(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
Synonyms
L-α-LYSOPHOSPHATIDYL-CHOLINE-γ-O-HEXADECYL
CAS Number
52691-62-0
PubChem SID
162092070
PubChem CID
162126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159182 external link Add to cart Please log in.
Data Source Data ID
PubChem 162126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8553442  H Acceptors
H Donor LogD (pH = 5.5) 3.5970418 
LogD (pH = 7.4) 3.597138  Log P 1.5735381 
Molar Refractivity 142.5191 cm3 Polarizability 52.71916 Å3
Polar Surface Area 88.05 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
99% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159182 external link
(Lyso-PAF c16; 1-o-Hexadecyl-sn-glycero-3-phosphorylcholine)
Purity: 99%
Inactive PAF metabolite.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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