2,3-dihydroxypropyl heptadecanoate

• ChemBase ID: 177869
• Molecular Formular: C20H40O4
• Molecular Mass: 344.5292
• Monoisotopic Mass: 344.29265976
• SMILES: C(C(CO)O)OC(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3
• InChIKey: SVUQHVRAGMNPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl heptadecanoate
• IUPAC Traditional name: 2,3-dihydroxypropyl heptadecanoate
• Synonyms: Octadecanoic Acid 2,3-Dihydroxypropyl Ester; 1-Monostearin; (+/-)-2,3-Dihydroxy-propyl Octadecanoate; 1-Glyceryl Stearate; 1-Monooctadecanoylglycerol; Aldo 33; Aldo 75; Aldo MSD; NSC 3875; Sandin EU; Stearic Acid α-Monoglyceride; Stearic Acid 1-Monoglyceride; Tegin 55G; α-Monostearin; 1-Stearoyl-rac-glycerol

Database IDs

• CAS Number: 123-94-4
• PubChem SID: 164233779
• PubChem CID: 107036

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5266085
• LogD (pH = 7.4): 5.5266085
• Log P: 5.5266085
• Molar Refractivity: 98.7085 cm^3
• Polarizability: 39.56701 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S686560

One of the panels of serum metabolic biomarkers for detecting and diagnosing cancer, especial ovarian cancer.

REFERENCES

• Broadhurst, D., et al.: Metabolomics, 2, 171 (2006)
• Karim, S., et al.: Plant Mol. Biol., 64, 371 (2006)
• Shi, J., et al.: Nat. Biotechnol., 25, 930 (2006)