sodium (2R)-1-(hydrogen phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

• ChemBase ID: 132298
• Molecular Formular: C31H60NaO8P
• Molecular Mass: 614.766831
• Monoisotopic Mass: 614.39234979
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCC.[Na+]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C31H61O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H2,34,35,36);/q;+1/p-1/t29-;/m1./s1
• InChIKey: UBSPGYHFNIKQIP-XXIQNXCHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-1-(hydrogen phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
• IUPAC Traditional name: sodium (2R)-1-(hydrogen phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
• Synonyms: 1,2-Ditetradecanoyl-sn-glycero-3-phosphate monosodium salt; 3-sn-Phosphatidic acid, 1,2-dimyristoyl monosodium salt; L-β,γ-Dimyristoyl-α-phosphatidic acid monosodium salt; 1,2-Dimyristoyl-sn-glycero-3-phosphate monosodium salt

Database IDs

• CAS Number: 80724-31-8
• MDL Number: MFCD00153886
• PubChem SID: 162226575; 24898434
• PubChem CID: 46891878

CALCULATED PROPERTIES

• Acid pKa: 1.317406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.673595
• LogD (pH = 7.4): 6.6519637
• Log P: 10.1012535
• Molar Refractivity: 159.0461 cm^3
• Polarizability: 64.12249 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 161-166 °C

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); ≥99%
• Empirical Formula (Hill Notation): C31H60NaO8P