sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

• ChemBase ID: 134342
• Molecular Formular: C38H74NaO10P
• Molecular Mass: 744.951691
• Monoisotopic Mass: 744.49172948
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC(CO)O)[O-].[Na+]
• InChI: InChI=1S/C38H75O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,39-40H,3-34H2,1-2H3,(H,43,44);/q;+1/p-1/t35?,36-;/m1./s1
• InChIKey: LDWIWSHBGAIIMV-ODZMYOIVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• Synonyms: 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt; L-α-Phosphatidyl-DL-glycerol, dipalmitoyl; DPPG-Na; Hexadecanoic acid 1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester; PG(16:0/16:0); 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) sodium salt

Database IDs

• CAS Number: 67232-81-9
• MDL Number: MFCD00070068
• PubChem SID: 162228618; 24898920
• PubChem CID: 46891827

CALCULATED PROPERTIES

• Acid pKa: 1.8907738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 8.5852375
• LogD (pH = 7.4): 8.560971
• Log P: 10.937052
• Molar Refractivity: 194.1872 cm^3
• Polarizability: 78.51183 Å^3
• Polar Surface Area: 151.65 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥96.0% (TLC); ≥99% (TLC)
• Biological Source: from synthetic
• Linear Formula: C38H74O10PNa

DETAILS

Sigma Aldrich - P9789

General description
Forms classical lipid bilayers. At low temperature, however, an unusual and much thinner bilayer forms where the hydrocarbon chains are interdigitated.1
Other Notes
PG(16:0/16:0)

Sigma Aldrich - 50984

General description
Forms classical lipid bilayers. At low temperature, however, an unusual and much thinner bilayer forms where the hydrocarbon chains are interdigitated.1
Other Notes
PG(16:0/16:0)