(2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 155434
• Molecular Formular: C46H84NO8P
• Molecular Mass: 810.134821
• Monoisotopic Mass: 809.59345528
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/t44-/m1/s1
• InChIKey: PSVRFUPOQYJOOZ-USYZEHPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, β-arachidonoyl-γ-stearoyl; 3-sn-Phosphatidylcholine, 2-arachidonoyl-1-stearoyl; L-β-Arachidonoyl-γ-stearoyl-α-lecithin; 2-Arachidonoyl-1-stearoyl-sn-glycero-3-phosphocholine solution; 3-sn-磷脂酰胆碱 2-花生四烯酰-1-硬脂酰; L-β-花生四烯酰-γ-硬脂酰-α-卵磷脂; L-α-磷脂酰胆碱 β-花生四烯酰-γ-硬脂酰 溶液

Database IDs

• CAS Number: 35418-59-8
• EC Number: 200-663-8
• MDL Number: MFCD00082436
• Beilstein Number: 6090084
• PubChem SID: 162249572; 24898181
• PubChem CID: 71312133

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.357025
• LogD (pH = 7.4): 11.357121
• Log P: 9.333522
• Molar Refractivity: 247.9375 cm^3
• Polarizability: 92.46606 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1888
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-48/20/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H351-H373
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Concentration: 10 mg/mL in chloroform
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C46H84NO8P