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

• ChemBase ID: 133171
• Molecular Formular: C44H80NO8P
• Molecular Mass: 782.081661
• Monoisotopic Mass: 781.56215516
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,28,30,42H,6-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b16-14-,21-20-,25-23-,30-28-/t42-/m1/s1
• InChIKey: PUDHBQQGURLBGJ-IVFHWKNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: lecithin
• Synonyms: 2-Arachidonoyl-1-palmitoyl-sn-glycero-3-phosphocholine; 1-十六酰-2-([顺,顺,顺,顺]-5,8,11,14-二十碳四烯酰)-sn-甘油-3-磷酸胆碱; L-α-磷脂酰胆碱 β-花生四烯酰-γ-棕榈酰; 2-花生四烯酰-1-棕榈酰-sn-甘油-3-磷酸胆碱

Database IDs

• CAS Number: 35418-58-7
• EC Number: 200-663-8
• MDL Number: MFCD00171671
• PubChem SID: 162227448
• PubChem CID: 24779073

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.467888
• LogD (pH = 7.4): 10.467984
• Log P: 8.444385
• Molar Refractivity: 238.7355 cm^3
• Polarizability: 88.782486 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized powder

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; Eyeshields, Gloves, type N95 (US), type P1 (EN143) 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

DETAILS

Sigma Aldrich - P4203

包装
在氩气下包装。