Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

英文名	1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
IUPAC Name	[(2R)-2,3-di(tetradecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
分子结构
CAS编号	18194-24-6
EINECS Number	242-085-9
MDL Number	No data available
Beilstein Registry Number	No data available
别名	dimyristoylphosphatidylcholine
分子式	C36H72NO8P
分子量	677.9
InChI	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1
InChI Key	CITHEXJVPOWHKC-UUWRZZSWSA-N
Canonical SMILES	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

Patent Information
Patent ID	Title	Publication Date
US2019/134068	LIPOLYTIC COMPOSITION CONTAINING PHOSPHOCHOLINE DERIVATIVES	2019
US2015/343063	PROTECTIVE EFFECT OF DMPC, DMPG, DMPC/DMPG, EGPG, LYSOPG AND LYSOPC AGAINST DRUGS THAT CAUSE CHANNELOPATHIES	2015
US4271196	Pharmaceutical compositions for parenteral or local administration	1981

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Physical Data

Appearance	White powder
Solubility	No data available
Flash Point	No data available
Refractive index	No data available
Sensitivity	No data available

Melting Point, °C

23.43

24.43

35

23.8

218 – 220

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Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz
Spectrum	31P
MAS (Magic-Angle Spinning), Chemical shifts, Spectrum	1H
MAS (Magic-Angle Spinning), Chemical shifts, Spectrum	13C
Solid state NMR, Spectrum	31p
Solid state NMR	31P		202.5
MAS (Magic-Angle Spinning), Spectrum	31P	water-d2	243
COSY (Correlation Spectroscopy), Solid state NMR, Spectrum	1H, 13C
Spectrum	13C	water-d2	150
2D-NMR, Spectrum	1H, 13C

1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE CAS#: 18194-24-6 HNMR

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Comment (IR Spectroscopy)
Bands, Spectrum	potassium bromide
Bands	H2O
Spectrum	cholesteric mesophase
Spectrum	H2O	3000 – 2800 cm**(-1)
Bands	D2O	1737 – 1088 cm**(-1)

Description (Mass Spectrometry)

electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum

MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), tandem mass spectrometry, spectrum

ESI (Electrospray ionisation), TOFMS (Time of flight mass spectrum), Spectrum

spectrum, laser desorption, time-of-flight mass spectra (TOFMS)

MALDI-TOF (Matrix assisted laser desorption ionization – time of flight)

1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE CAS#: 18194-24-6 MASS

Description (UV/VIS Spectroscopy)	Solvent (UV/VIS Spectroscopy)
Spectrum	various solvent(s), H2O

Description (ESR Spectroscopy)	Temperature (ESR Spectroscopy), °C
Spectrum	37
Spectrum	25

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Route of Synthesis (ROS)

Conditions	Yield
With CaCl2 buffer; sodium acetate; acetic acid In chloroform at 30℃; for 4h; phospholipase D from Streptomyces sp., pH 6.5;	85%

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Safety and Hazards

No data availableSignal

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Other Data

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	No data available
Storage	Under the room temperature and away from light
Shelf Life	2 years
Market Price	USD

Druglikeness
Lipinski rules component
分子量	677.943
logP	11.576
HBA	8
HBD	0
Matching Lipinski Rules	2
Veber rules component
Polar Surface Area (PSA)	121
Rotatable Bond (RotB)	36
Matching Veber Rules	1

Use Pattern

1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE CAS#: 18194-24-6 often used as liposomes.

Acute pancreatitis Age-dependent macular degeneration

Addison’s disease

Goodpasture’s syndrome

Liver fibrosis

Nonalcoholic steatohepatitis (NASH)

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