TRAGACANTH GUM
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by European Union:
General Information
| CAS number: | 9000-65-1 |
| FEMA number: | 3079 |
| INS: | 413 |
| Functional Class: |
Food Additives EMULSIFIER STABILIZER THICKENER |
From apps.who.int
Evaluations
| Evaluation year: | 1985 |
| ADI: | NOT SPECIFIED |
| Meeting: | 29 |
| Specs Code: | R |
| Report: | TRS 733-JECFA 29/37 |
| Tox Monograph: | FAS 20-JECFA 29/253 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/192 (METALS LIMITS) (2001). R; FAO JECFA Monographs 1 vol.3/545 |
From apps.who.int
GSFA Provisions for TRAGACANTH GUM
| 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 |
| 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 |
| 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 326,Note 16 |
| 06.4.1 | Fresh pastas and noodles and like products |
GMP | Note 211 |
| 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 XS166,Note 16 |
| 09.2.1 | Frozen fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms |
GMP | Note XS165,Note XS92,Note XS312,Note XS95,Note XS36,Note XS191,Note XS292,Note XS315,Note XS190 |
| 09.2.3 | Frozen minced and creamed fish products, including mollusks, crustaceans, and echinoderms |
GMP | Note 16 |
| 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 |
| 01.4.2 | Sterilized and UHT creams, whipping and whipped creams, and reduced fat creams (plain) |
GMP | Note 236 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16129778 |
| IUPAC Name | |
| InChI | InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1 |
| InChI Key | LRBQNJMCXXYXIU-PPKXGCFTSA-N |
| Canonical SMILES | C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O |
| Molecular Formula | C76H52O46 |
| Wikipedia | tannic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1701.206 |
| Hydrogen Bond Donor Count | 25 |
| Hydrogen Bond Acceptor Count | 46 |
| Rotatable Bond Count | 31 |
| Complexity | 3570.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 P g 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 0 Y M G D A A A A A A A B V A A A G g A A C A A A D B S w m A M w D o A A B g C I A i D S C A A C C A A k I A A A i A E G i M g d J z K G N R q i e y O l w B U P u Y f K 7 D z O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 778.0 |
| Monoisotopic Mass | 1700.173 |
| Exact Mass | 1700.173 |
| XLogP3 | None |
| XLogP3-AA | 6.2 |
| Compound Is Canonicalized | False |
| Formal Charge | 0 |
| Heavy Atom Count | 122 |
| Defined Atom Stereocenter Count | 5 |
| 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+ | 0.5216 |
| Human Intestinal Absorption | HIA- | 0.8347 |
| Caco-2 Permeability | Caco2- | 0.8082 |
| P-glycoprotein Substrate | Substrate | 0.5264 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7731 |
| Non-inhibitor | 0.7529 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8678 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7179 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8119 |
| CYP450 2D6 Substrate | Non-substrate | 0.9007 |
| CYP450 3A4 Substrate | Non-substrate | 0.6586 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7629 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9422 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8866 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8325 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7781 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9611 |
| Non-inhibitor | 0.8555 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9499 |
| Fish Toxicity | High FHMT | 0.8352 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9846 |
| Honey Bee Toxicity | High HBT | 0.5286 |
| Biodegradation | Ready biodegradable | 0.7638 |
| Acute Oral Toxicity | III | 0.8042 |
| Carcinogenicity (Three-class) | Non-required | 0.7506 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7414 | LogS |
| Caco-2 Permeability | -0.5874 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8451 | LD50, mol/kg |
| Fish Toxicity | 0.3433 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6541 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Tannins |
| Subclass | Hydrolyzable tannins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydrolyzable tannins |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hydrolyzable tannin - Depside backbone - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Phenol ester - Benzoate ester - Benzenetriol - Benzoic acid or derivatives - Pyrogallol derivative - Phenoxy compound - Catechol - Benzoyl - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monosaccharide - Oxane - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Polyol - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
From ClassyFire