sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl octadec-9-enoate

• ChemBase ID: 154554
• Molecular Formular: C40H76NaO10P
• Molecular Mass: 770.988971
• Monoisotopic Mass: 770.50737954
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC/C=C/CCCCCCCC.[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC(CO)O)[O-].[Na+]
• InChI: InChI=1S/C40H77O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/t37?,38-;/m1./s1
• InChIKey: FJXDNGDRHUDFST-KQWGQSANSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl octadec-9-enoate
• Synonyms: (9Z)-9-Octadecenoic acid (1R)-1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester monosodium salt; 1-Palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt; 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol sodium salt; 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt; L-α-Phosphatidyl-DL-glycerol, β-oleoyl-γ-palmitoyl sodium salt; PG(16:0/18:1(9Z)); POPG-Na; POPG; 2-Oleoyl-1-palmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) sodium salt

Database IDs

• CAS Number: 268550-95-4
• MDL Number: MFCD00674290
• PubChem SID: 162248692
• PubChem CID: 71311899

CALCULATED PROPERTIES

• Acid pKa: 1.8907738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 9.112453
• LogD (pH = 7.4): 9.088186
• Log P: 11.464267
• Molar Refractivity: 204.5058 cm^3
• Polarizability: 81.9419 Å^3
• Polar Surface Area: 151.65 Å^2
• Rotatable Bonds: 41
• 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: ≥98.0% (TLC)
• Biological Source: from synthetic
• Empirical Formula (Hill Notation): C40H76NaO10P