GLYCERYL MONOSTEARATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | GLYCERYL MONOSTEARATE |
| FEMA Number | 2527 |
| CAS Reg.No.(or other ID) | 123-94-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24699 |
| IUPAC Name | 2,3-dihydroxypropyl octadecanoate |
| InChI | InChI=1S/C21H42O4/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/h20,22-23H,2-19H2,1H3 |
| InChI Key | VBICKXHEKHSIBG-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O |
| Molecular Formula | C21H42O4 |
| Wikipedia | glyceryl 1-stearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 358.563 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 20 |
| Complexity | 281.0 |
| 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 A I A A C Q C A A A A A A A A A A A A A E A A A A B E B I A A A A C Q A A F A A A D A A G 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 | 358.308 |
| Exact Mass | 358.308 |
| 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 | 0 |
| 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+ | 0.5794 |
| Human Intestinal Absorption | HIA+ | 0.9310 |
| Caco-2 Permeability | Caco2- | 0.6062 |
| P-glycoprotein Substrate | Substrate | 0.6014 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8441 |
| Non-inhibitor | 0.7798 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9135 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7898 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8889 |
| CYP450 2D6 Substrate | Non-substrate | 0.8304 |
| CYP450 3A4 Substrate | Non-substrate | 0.6858 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6657 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8948 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9128 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8693 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8425 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9642 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9652 |
| Non-inhibitor | 0.6466 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7897 |
| Fish Toxicity | High FHMT | 0.8950 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9891 |
| Honey Bee Toxicity | High HBT | 0.6262 |
| Biodegradation | Ready biodegradable | 0.9480 |
| Acute Oral Toxicity | IV | 0.6566 |
| Carcinogenicity (Three-class) | Non-required | 0.7095 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0181 | LogS |
| Caco-2 Permeability | 0.0083 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.8172 | LD50, mol/kg |
| Fish Toxicity | 2.5412 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8291 | 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