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

• ChemBase ID: 156742
• Molecular Formular: C31H59Na2O8P
• Molecular Mass: 636.748661
• Monoisotopic Mass: 636.37429404
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C31H61O8P.2Na/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;2*+1/p-2/t29-;;/m1../s1
• InChIKey: IYJLELWCRYLVPG-SYXKTQFYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28874-52-4
• EC Number: 249-278-7
• MDL Number: MFCD00043035
• PubChem SID: 162250879
• PubChem CID: 16219846

CALCULATED PROPERTIES

• Acid pKa: 1.317406
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.673595
• LogD (pH = 7.4): 6.6519637
• Log P: 10.1012535
• Molar Refractivity: 157.9244 cm^3
• Polarizability: 64.010666 Å^3
• Polar Surface Area: 125.02 Å^2
• Rotatable Bonds: 32
• 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: ≥95% (TLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C31H59Na2O8P