[2,3-bis(octadecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

• ChemBase ID: 103473
• Molecular Formular: C45H87O13P
• Molecular Mass: 867.138241
• Monoisotopic Mass: 866.58842947
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(C(C1O)O)O)O
• InChI: InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)
• InChIKey: FQZQXPXKJFOAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(octadecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid
• IUPAC Traditional name: 2,3-bis(octadecanoyloxy)propoxy(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphinic acid
• Synonyms: L-α-Phosphatidylinositol; PHOSPHATIDYL INOSITOL

Database IDs

• PubChem SID: 162105818
• PubChem CID: 44134894

CALCULATED PROPERTIES

• Acid pKa: 1.8332553
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 8.417542
• LogD (pH = 7.4): 8.396206
• Log P: 10.77233
• Molar Refractivity: 228.9718 cm^3
• Polarizability: 92.689415 Å^3
• Polar Surface Area: 209.51 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen

DETAILS

MP Biomedicals - 02151871

From Wheat Germ Sodium Salt Supplied as a white powder, under nitrogen