GLYCERYL MONOOLEATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | GLYCERYL MONOOLEATE |
| FEMA Number | 2526 |
| CAS Reg.No.(or other ID) | 111-03-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5283468 |
| IUPAC Name | 2,3-dihydroxypropyl (Z)-octadec-9-enoate |
| InChI | InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- |
| InChI Key | RZRNAYUHWVFMIP-KTKRTIGZSA-N |
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O |
| Molecular Formula | C21H40O4 |
| Wikipedia | glyceryl 1-oleate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 356.547 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 19 |
| Complexity | 315.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A B g C I A C D S C A A A A A A g A A A I C A E A A A g B E B I A A Q A C Q A A F g A A L A A O I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 66.8 |
| Monoisotopic Mass | 356.293 |
| Exact Mass | 356.293 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6335 |
| Human Intestinal Absorption | HIA+ | 0.9650 |
| Caco-2 Permeability | Caco2- | 0.5789 |
| P-glycoprotein Substrate | Substrate | 0.6343 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8199 |
| Non-inhibitor | 0.7399 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9154 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7531 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8744 |
| CYP450 2D6 Substrate | Non-substrate | 0.8343 |
| CYP450 3A4 Substrate | Non-substrate | 0.6587 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6270 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8962 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8604 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7936 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9439 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.6704 | |
| AMES Toxicity | Non AMES toxic | 0.8567 |
| Carcinogens | Non-carcinogens | 0.7973 |
| Fish Toxicity | High FHMT | 0.9638 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.6693 |
| Biodegradation | Ready biodegradable | 0.9263 |
| Acute Oral Toxicity | IV | 0.6238 |
| Carcinogenicity (Three-class) | Non-required | 0.7190 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4010 | LogS |
| Caco-2 Permeability | 0.0087 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0526 | LD50, mol/kg |
| Fish Toxicity | 2.0836 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1063 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Monoradylglycerols |
| Intermediate Tree Nodes | Monoacylglycerols |
| Direct Parent | 1-monoacylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. |
From ClassyFire