Sorbitan monopalmitate
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by WHO:
General Information
| Chemical name | Sorbitan monopalmitate |
| E No. | E 495 |
| INS. | 495 |
| CAS number | 26266-57-9 |
| Group | No |
| Component of the group |
Sorbitan esters (E 491 - 495) |
From webgate.ec.europa.eu
Authorisation of the use of this additive in Food Additives
The additive is authorised to be used in the following category(ies):
| category(ies) | Individual restriction(s)/exception(s) | footnote |
|---|---|---|
|
|
|
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 70687305 |
| IUPAC Name | [2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate |
| InChI | InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19?,21+,22+/m0/s1 |
| InChI Key | IYFATESGLOUGBX-NDUCAMMLSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O |
| Molecular Formula | Â |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 402.572 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 18 |
| Complexity | 389.0 |
| 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 S 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 H I 6 K y 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 | 96.2 |
| Monoisotopic Mass | 402.298 |
| Exact Mass | 402.298 |
| XLogP3 | None |
| XLogP3-AA | 5.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 3 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5115 |
| Human Intestinal Absorption | HIA+ | 0.7412 |
| Caco-2 Permeability | Caco2- | 0.7155 |
| P-glycoprotein Substrate | Substrate | 0.7152 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7597 |
| Non-inhibitor | 0.7910 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8617 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7318 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8343 |
| CYP450 2D6 Substrate | Non-substrate | 0.8246 |
| CYP450 3A4 Substrate | Non-substrate | 0.5152 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7887 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8702 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9275 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7688 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8485 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9426 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9504 |
| Non-inhibitor | 0.5734 | |
| AMES Toxicity | Non AMES toxic | 0.9257 |
| Carcinogens | Non-carcinogens | 0.9509 |
| Fish Toxicity | High FHMT | 0.9016 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9977 |
| Honey Bee Toxicity | High HBT | 0.6743 |
| Biodegradation | Ready biodegradable | 0.8186 |
| Acute Oral Toxicity | IV | 0.6205 |
| Carcinogenicity (Three-class) | Non-required | 0.7159 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3754 | LogS |
| Caco-2 Permeability | -0.1810 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1117 | LD50, mol/kg |
| Fish Toxicity | 2.0923 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7120 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - Oxolane - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxide - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire