calcium (2R)-1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate

• ChemBase ID: 158020
• Molecular Formular: C35H67CaO8P
• Molecular Mass: 686.953441
• Monoisotopic Mass: 686.41994671
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.[Ca+2]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C35H69O8P.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H2,38,39,40);/q;+2/p-2/t33-;/m1./s1
• InChIKey: JICVBQGRHKLMHG-MGDILKBHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2R)-1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: calcium (2R)-1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate
• Synonyms: 3-sn-Phosphatidic acid, 1,2-dipalmitoyl calcium salt; L-β,γ-Dipalmitoyl-α-phosphatidic acid calcium salt; 1,2-Dipalmitoyl-sn-glycero-3-phosphate calcium salt

Database IDs

• CAS Number: 71640-91-0
• MDL Number: MFCD00055713
• PubChem SID: 162252156
• PubChem CID: 71312621

CALCULATED PROPERTIES

• Acid pKa: 1.317406
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 9.45187
• LogD (pH = 7.4): 8.430239
• Log P: 11.879528
• Molar Refractivity: 176.3284 cm^3
• Polarizability: 71.36105 Å^3
• Polar Surface Area: 125.02 Å^2
• Rotatable Bonds: 36
• 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)
• Empirical Formula (Hill Notation): C35H67CaO8P