(2-{[3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 103372
• Molecular Formular: C42H80NO8P
• Molecular Mass: 758.060261
• Monoisotopic Mass: 757.56215516
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3
• InChIKey: JLPULHDHAOZNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Lecithin; L-α-phosphatidyl choline; 1,2-Diacyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine; LECITHIN

Database IDs

• CAS Number: 8002-43-5
• EC Number: 232-307-2
• PubChem SID: 162090421
• PubChem CID: 6021688

CALCULATED PROPERTIES

• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false
• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.302594
• LogD (pH = 7.4): 10.3026905
• Log P: 8.27909
• Molar Refractivity: 227.3003 cm^3
• Polarizability: 85.58359 Å^3

PROPERTIES

Physical Property

• Melting Point: -63.5°C
• Boiling Point: 61.26°C
• Density: 1.48 g/ml

Safety Information

• Storage Condition: 0°C; Room Temperature (15-30°C), Protect from light
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1888
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2Z
• Risk Statements: R:11-48/20/22
• Safety Statements: S:7-16-45-36/37
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02151541

From Bovine Spinal Cord
Supplied in ampoules containing 100 mg bovine spinal cord lecithin in a colorless solution of methanol: chloroform
Purity: ~99%

MP Biomedicals - 02151539

Water Dispersable Grade
From Soybeans For use as an emulsifier and solubilizer for drugs in an aqueous solution, also as a vehicle for liposomes.
Purity 90-96%

MP Biomedicals - 02151540

From Bovine Heart
Supplied in ampoules containing 100 mg of choline plasmogen and phosphatidyl choline in a colorless chloroform: methanol solution.
Purity: ~96%