MONO- AND DIGLYCERIDES
Relevant Data
Food Additives Approved by European Union:
General Information
| Synonyms: | GLYCERYL MONOPALMITATE, GLYCERYL MONOSTEARATE, GMS (GLYCERYL MONOSTEARATE), MONOOLEIN, MONOPALMITIN |
| Chemical Names: | MIXTURE OF MONO- AND DI-GLYCERYL ESTERS OF LONG CHAIN, SATURATED AND UNSATURATED FATTY ACIDS THAT OCCUR IN FOOD FATS |
| CAS number: | 68953-43-5 |
| INS: | 471 |
| Functional Class: |
Food Additives EMULSIFIER |
From apps.who.int
Evaluations
| Evaluation year: | 1973 |
| ADI: | NOT LIMITED |
| Meeting: | 17 |
| Specs Code: | R |
| Report: | NMRS 53/TRS 539-JECFA 17/20 |
| Tox Monograph: | FAS 5/NMRS 53A-JECFA 17/238 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/203 (METALS LIMITS) (2000). R; FAO JECFA Monographs 1 vol.2/417 |
From apps.who.int
GSFA Provisions for MONO- AND DIGLYCERIDES
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 14.1.5 | Coffee, coffee substitutes, tea, herbal infusions, and other hot cereal and grain beverages, excluding cocoa |
GMP | Note 160 |
| 13.2 | Complementary foods for infants and young children |
5,000 mg/kg | Note 268,Note 275 |
| 09.2.4.1 | Cooked fish and fish products |
GMP | Note 241 |
| 06.4.2 | Dried pastas and noodles and like products |
GMP | Note 256 |
| 01.2.1.2 | Fermented milks (plain), heat-treated after fermentation |
GMP | Note 234 |
| 01.2.1.1 | Fermented milks (plain), not heat-treated after fermentation |
GMP | Note 235,Note 234 |
| 13.1.2 | Follow-up formulae |
4,000 mg/kg | Note 72 |
| 13.1.3 | Formulae for special medical purposes for infants |
4,000 mg/kg | Note 72 |
| 08.1.2 | Fresh meat, poultry, and game, comminuted |
GMP | Note 281 |
| 08.1.1 | Fresh meat, poultry, and game, whole pieces or cuts |
GMP | Note 16,Note 326 |
| 09.2.4.3 | Fried fish and fish products, including mollusks, crustaceans, and echinoderms |
GMP | Note 41 |
| 09.2.2 | Frozen battered fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms |
GMP | Note 41 |
| 13.1.1 | Infant formulae |
4,000 mg/kg | Note 72 |
| 11.4 | Other sugars and syrups (e.g. xylose, maple syrup, sugar toppings) |
GMP | Note 258 |
| 01.4.1 | Pasteurized cream (plain) |
GMP | Note 236 |
| 09.2.5 | Smoked, dried, fermented, and/or salted fish and fish products, including mollusks, crustaceans, and echinoderms |
GMP | Note 300 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92024228 |
| IUPAC Name | 2-[5-[carboxy(hydroxy)methyl]-3,6-dioxo-1,4-dioxan-2-yl]-2-hydroxyacetic acid |
| InChI | InChI=1S/C8H8O10/c9-1(5(11)12)3-7(15)18-4(8(16)17-3)2(10)6(13)14/h1-4,9-10H,(H,11,12)(H,13,14) |
| InChI Key | KWBYTEOPKORPPY-UHFFFAOYSA-N |
| Canonical SMILES | C1(C(=O)OC(C(=O)O1)C(C(=O)O)O)C(C(=O)O)O |
| Molecular Formula | C4H6O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 264.142 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Complexity | 363.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w P 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 k 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 A C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Q A A A Q C Q A A F I A A D A A B D 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 = = |
| Topological Polar Surface Area | 168.0 |
| Monoisotopic Mass | 264.012 |
| Exact Mass | 264.012 |
| XLogP3 | None |
| XLogP3-AA | -1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.7035 |
| Human Intestinal Absorption | HIA- | 0.5770 |
| Caco-2 Permeability | Caco2- | 0.7613 |
| P-glycoprotein Substrate | Non-substrate | 0.6829 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9398 |
| Non-inhibitor | 0.9842 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9403 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7919 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8777 |
| CYP450 2D6 Substrate | Non-substrate | 0.9053 |
| CYP450 3A4 Substrate | Non-substrate | 0.7679 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9780 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9574 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9661 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9587 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9480 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9935 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9814 |
| Non-inhibitor | 0.9810 | |
| AMES Toxicity | Non AMES toxic | 0.9618 |
| Carcinogens | Non-carcinogens | 0.9398 |
| Fish Toxicity | Low FHMT | 0.5824 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6508 |
| Honey Bee Toxicity | High HBT | 0.5950 |
| Biodegradation | Ready biodegradable | 0.5788 |
| Acute Oral Toxicity | III | 0.4212 |
| Carcinogenicity (Three-class) | Non-required | 0.7554 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3362 | LogS |
| Caco-2 Permeability | -0.0792 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7497 | LD50, mol/kg |
| Fish Toxicity | 2.0922 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9626 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetracarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetracarboxylic acid or derivatives - Para-dioxane - Alpha-hydroxy acid - Hydroxy acid - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
From ClassyFire