1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 175857
• Molecular Formular: C39H70O5
• Molecular Mass: 618.9701
• Monoisotopic Mass: 618.52232534
• SMILES: C(CCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO
• InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40H,3-11,13,15-16,21-36H2,1-2H3/b14-12-,19-17-,20-18-
• InChIKey: BLZVZPYMHLXLHG-RQOIEFAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: (9Z,12Z)-9,12-Octadecadienoic Acid 1-(Hydroxymethyl)-2-[[(9Z)-1-oxo-9-octadecenyl]oxy]ethyl Ester; 1-Oleo-2-linolein; rac 1-Oleoyl-2-linoleoylglycerol

Database IDs

• CAS Number: 106292-55-1
• PubChem SID: 164231767
• PubChem CID: 14275396

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.695603
• LogD (pH = 7.4): 12.695603
• Log P: 12.695603
• Molar Refractivity: 189.4527 cm^3
• Polarizability: 74.009865 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Hexane
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Temperature Sensitive

DETAILS

Toronto Research Chemicals - O531350

A diacylglycerol from palm oil.

REFERENCES

• Narvaez-Rivas, M., et al.: J. Agric. Food Chem., 55, 10953 (2007)