ASCORBYL STEARATE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | VITAMIN C STEARATE |
| Chemical Names: | ASCORBYL STEARATE; L-ASCORBYL STEARATE; 6-STEAROYL-3-KETO-L-GULOFURANOLACTONE; 2,3-DEHYDRO-L-THREO-HEXONO-1,4-LACTONE-6-STEARATE |
| CAS number: | 25395-66-8 |
| INS: | 305 |
| Functional Class: |
Food Additives ANTIOXIDANT |
From apps.who.int
Evaluations
| Evaluation year: | 1973 |
| ADI: | 0-1.25 mg/kg bw |
| Meeting: | 17 |
| Specs Code: | R |
| Comments: | As ascorbyl palmitate or ascorbyl stearate, or the sum of both |
| Report: | NMRS 53/TRS 539-JECFA 17/18 |
| Tox Monograph: | FAS 5/NMRS 53A-JECFA 17/146 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/89 (METALS LIMITS) (2003); FAO JECFA Monographs 1 vol.1/119 |
From apps.who.int
GSFA Provisions for ASCORBYL STEARATE
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 07.0 | Bakery wares |
1,000 mg/kg | Note 10,Note 15 |
| 01.3.2 | Beverage whiteners |
80 mg/kg | Note 10 |
| 06.3 | Breakfast cereals, including rolled oats |
200 mg/kg | Note 10 |
| 02.1.1 | Butter oil, anhydrous milkfat, ghee |
500 mg/kg | Note 10,Note 171 |
| 06.5 | Cereal and starch based desserts (e.g. rice pudding, tapioca pudding) |
500 mg/kg | Note 10,Note 2 |
| 12.6.4 | Clear sauces (e.g. fish sauce) |
200 mg/kg | Note 10 |
| 13.2 | Complementary foods for infants and young children |
100 mg/kg | Note 10,Note 15 |
| 05.0 | Confectionery |
500 mg/kg | Note XS141,Note 15,Note 10,Note XS105,Note XS86,Note XS309R,Note 375 |
| 01.7 | Dairy-based desserts (e.g. pudding, fruit or flavoured yoghurt) |
500 mg/kg | Note 10,Note 2 |
| 13.5 | Dietetic foods (e.g. supplementary foods for dietary use) excluding products of food categories 13.1 - 13.4 and 13.6 |
500 mg/kg | Note 10 |
| 13.4 | Dietetic formulae for slimming purposes and weight reduction |
500 mg/kg | Note 10 |
| 04.1.2.2 | Dried fruit |
80 mg/kg | Note 10 |
| 04.2.2.2 | Dried vegetables (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), seaweeds, and nuts and seeds |
80 mg/kg | Note 10 |
| 08.4 | Edible casings (e.g. sausage casings) |
5,000 mg/kg | Note 10 |
| 03.0 | Edible ices, including sherbet and sorbet |
200 mg/kg | Note 10,Note 15 |
| 10.4 | Egg-based desserts (e.g. custard) |
500 mg/kg | Note 10,Note 2 |
| 12.6.1 | Emulsified sauces and dips (e.g. mayonnaise, salad dressing, onion dip) |
500 mg/kg | Note 10,Note 15 |
| 02.3 | Fat emulsions mainly of type oil-in-water, including mixed and/or flavoured products based on fat emulsions |
500 mg/kg | Note 10 |
| 02.2.2 | Fat spreads, dairy fat spreads and blended spreads |
500 mg/kg | Note 10 |
| 02.4 | Fat-based desserts excluding dairy-based dessert products of food category 01.7 |
80 mg/kg | Note 10 |
| 13.1.2 | Follow-up formulae |
50 mg/kg | Note 315,Note 15,Note 72,Note 187 |
| 13.6 | Food supplements |
500 mg/kg | Note 10 |
| 13.1.3 | Formulae for special medical purposes for infants |
10 mg/kg | Note 10,Note 15,Note 72 |
| 09.2.2 | Frozen battered fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms |
1,000 mg/kg | Note 10 |
| 09.2.1 | Frozen fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms |
1,000 mg/kg | Note XS36,Note XS315,Note XS95,Note 10,Note XS190,Note XS312,Note 392,Note XS191,Note XS92 |
| 04.1.2.9 | Fruit-based desserts, including fruit-flavoured water-based desserts |
500 mg/kg | Note 10,Note 2 |
| 12.2 | Herbs, spices, seasonings and condiments (e.g. seasoning for instant noodles) |
500 mg/kg | Note 10 |
| 13.1.1 | Infant formulae |
10 mg/kg | Note 15,Note 72,Note 187 |
| 02.1.3 | Lard, tallow, fish oil, and other animal fats |
500 mg/kg | Note 10 |
| 01.5.2 | Milk and cream powder analogues |
80 mg/kg | Note 10 |
| 01.5.1 | Milk powder and cream powder (plain) |
500 mg/kg | Note 10 |
| 12.6.3 | Mixes for sauces and gravies |
200 mg/kg | Note 10 |
| 12.4 | Mustards |
500 mg/kg | Note 10 |
| 12.6.2 | Non-emulsified sauces (e.g. ketchup, cheese sauce, cream sauce, brown gravy) |
500 mg/kg | Note 10 |
| 11.4 | Other sugars and syrups (e.g. xylose, maple syrup, sugar toppings) |
200 mg/kg | Note 10 |
| 06.4.3 | Pre-cooked pastas and noodles and like products |
500 mg/kg | Note 10,Note 211 |
| 15.2 | Processed nuts, including coated nuts and nut mixtures (with e.g. dried fruit) |
200 mg/kg | Note 10 |
| 01.6.2.1 | Ripened cheese, includes rind |
500 mg/kg | Note 10,Note 112 |
| 12.7 | Salads (e.g. macaroni salad, potato salad) and sandwich spreads excluding cocoa- and nut-based spreads of food categories 04.2.2.5 and 05.1.3 |
200 mg/kg | Note 10 |
| 15.1 | Snacks - potato, cereal, flour or starch based (from roots and tubers, pulses and legumes) |
200 mg/kg | Note 10 |
| 12.5 | Soups and broths |
200 mg/kg | Note 10 |
| 02.1.2 | Vegetable oils and fats |
500 mg/kg | Note 10 |
| 14.1.4 | Water-based flavoured drinks, including "sport," "energy," or "electrolyte" drinks and particulated drinks |
1,000 mg/kg | Note 10,Note 15 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54725318 |
| IUPAC Name | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate |
| InChI | InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/t19-,23+/m0/s1 |
| InChI Key | LITUBCVUXPBCGA-WMZHIEFXSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O |
| Molecular Formula | C24H42O7 |
| Wikipedia | ascorbyl stearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 442.593 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 20 |
| Complexity | 544.0 |
| 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 Q 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 A D Q C A I A A A A g I A A A C A F A A E g B F B I A I A A C U A A F w A A L I Q P 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 | 113.0 |
| Monoisotopic Mass | 442.293 |
| Exact Mass | 442.293 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.6686 |
| Human Intestinal Absorption | HIA+ | 0.6855 |
| Caco-2 Permeability | Caco2- | 0.6922 |
| P-glycoprotein Substrate | Substrate | 0.7313 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7257 |
| Non-inhibitor | 0.7822 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8767 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7830 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8169 |
| CYP450 2D6 Substrate | Non-substrate | 0.8612 |
| CYP450 3A4 Substrate | Substrate | 0.5341 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7344 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8583 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8980 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7512 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7771 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9190 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9170 |
| Non-inhibitor | 0.6100 | |
| AMES Toxicity | Non AMES toxic | 0.9029 |
| Carcinogens | Non-carcinogens | 0.9502 |
| Fish Toxicity | High FHMT | 0.9689 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.7205 |
| Biodegradation | Ready biodegradable | 0.9124 |
| Acute Oral Toxicity | III | 0.6466 |
| Carcinogenicity (Three-class) | Non-required | 0.7575 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1335 | LogS |
| Caco-2 Permeability | -0.2797 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9983 | LD50, mol/kg |
| Fish Toxicity | 1.3595 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0226 | 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 - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Enoate ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Enediol - Lactone - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Organooxygen compound - Carbonyl group - 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