(2-aminoethoxy)[3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propoxy]phosphinic acid

• ChemBase ID: 133336
• Molecular Formular: C39H76NO8P
• Molecular Mass: 717.996401
• Monoisotopic Mass: 717.53085503
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCCN)O
• InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17+
• InChIKey: FHQVHHIBKUMWTI-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propoxy)phosphinic acid
• Synonyms: 1-Hexadecanoyl-2-(cis-9-octadecenoyl)-sn-glycero-3-phosphoethanolamine; 3-sn-Phosphatidylethanolamine, 2-Oleoyl-1-palmitoyl; L-β-Oleoyl-γ-palmitoyl-α-cephalin; 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 26662-94-2
• EC Number: 247-894-0
• MDL Number: MFCD00042829
• PubChem SID: 24898609; 162227613
• PubChem CID: 5785226

CALCULATED PROPERTIES

• Rotatable Bonds: 40
• Lipinski's Rule of Five: false
• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 10.97809
• LogD (pH = 7.4): 10.97716
• Log P: 10.978131
• Molar Refractivity: 201.3225 cm^3
• Polarizability: 80.476456 Å^3
• Polar Surface Area: 134.38 Å^2

PROPERTIES

Physical Property

• Apperance: lyophilized powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P5203

包装
Packaged under Argon.