METHYL LINOLEATE (48%) METHYL LINOLENATE (52%) MIXTURE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL LINOLEATE (48%) METHYL LINOLENATE (52%) MIXTURE |
| FEMA Number | 3411 |
| CAS Reg.No.(or other ID) | 112-63-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5284421 |
| IUPAC Name | methyl (9Z,12Z)-octadeca-9,12-dienoate |
| InChI | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- |
| InChI Key | WTTJVINHCBCLGX-NQLNTKRDSA-N |
| Canonical SMILES | CCCCCC=CCC=CCCCCCCCC(=O)OC |
| Molecular Formula | C19H34O2 |
| Wikipedia | methyl linoleate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 294.479 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 15 |
| Complexity | 279.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 A A A A C A C A g A I C C A A A B A 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 A A B I A A Q A A A A A E g A A I 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 | 26.3 |
| Monoisotopic Mass | 294.256 |
| Exact Mass | 294.256 |
| XLogP3 | None |
| XLogP3-AA | 6.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9838 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2+ | 0.8177 |
| P-glycoprotein Substrate | Non-substrate | 0.6747 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8472 |
| Non-inhibitor | 0.6780 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8934 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6788 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8474 |
| CYP450 2D6 Substrate | Non-substrate | 0.8876 |
| CYP450 3A4 Substrate | Non-substrate | 0.6171 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5466 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9433 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9530 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9705 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8518 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8861 |
| Non-inhibitor | 0.9003 | |
| AMES Toxicity | Non AMES toxic | 0.9321 |
| Carcinogens | Carcinogens | 0.5217 |
| Fish Toxicity | High FHMT | 0.9580 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9958 |
| Honey Bee Toxicity | High HBT | 0.7976 |
| Biodegradation | Ready biodegradable | 0.8105 |
| Acute Oral Toxicity | III | 0.6390 |
| Carcinogenicity (Three-class) | Non-required | 0.7273 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8977 | LogS |
| Caco-2 Permeability | 1.2275 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7357 | LD50, mol/kg |
| Fish Toxicity | 0.3195 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1527 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Lineolic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lineolic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Octadecanoid - Fatty acid methyl ester - Fatty acid ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
From ClassyFire