[2-Hydroxy-3-(3-methylbutoxy)propyl] octadec-2-enoate
PubChem CID: 85808201
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | 1-o-isopentyl-3-o-octadec-2-enoyl glycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-isopentyl-3-o-octadec-2-enoyl glycerol can be found in pomegranate, which makes 1-o-isopentyl-3-o-octadec-2-enoyl glycerol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-(3-methylbutoxy)propyl] octadec-2-enoate |
| Nih Violation | True |
| Class | Glycerolipids |
| Xlogp | 9.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diradylglycerols |
| Molecular Formula | C26H50O4 |
| Inchi Key | HLPZZZJXJPXFIM-UHFFFAOYSA-N |
| Rotatable Bond Count | 23.0 |
| Synonyms | 2-Hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoic acid |
| Compound Name | [2-Hydroxy-3-(3-methylbutoxy)propyl] octadec-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 426.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCC=CC(=O)OCC(COCCC(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 1-alkyl,3-acylglycerols |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all