BENTONITE
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by European Union:
General Information
Evaluations
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12300103 |
| IUPAC Name | 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| InChI | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12?,14?,17-,18-,19+,20-,24-/m1/s1 |
| InChI Key | DHHFDKNIEVKVKS-UWTTYFQQSA-N |
| Canonical SMILES | C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| Molecular Formula | C24H26N2O13 |
| Wikipedia | Betanin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 550.473 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 6 |
| Complexity | 1070.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 P A A A A A A A A A A A A A A A A A A A A W A A A A A 0 Q I A A A A A A A F g B A A A A H g A Q C A A A D D z x m A c w z o P A B g C o A j T z T A C C C A A h I g A A i I G e 7 N g f N j L G s b u m e C v n 0 B n f + Y f 4 + b + e I E A B A g A C Q A B A g A I E A A S A A A A A A A A A A A = = |
| Topological Polar Surface Area | 249.0 |
| Monoisotopic Mass | 550.143 |
| Exact Mass | 550.143 |
| XLogP3 | None |
| XLogP3-AA | -0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Betalains |
| Subclass | Betacyanins and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Betacyanins and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Betacyanin - Phenolic glycoside - Hexose monosaccharide - Indolecarboxylic acid - Indolecarboxylic acid derivative - O-glycosyl compound - Glycosyl compound - Alpha-amino acid - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Tetrahydropyridine - Oxane - Monosaccharide - Benzenoid - Hydropyridine - Amino acid - Carboxylic acid salt - Secondary alcohol - Amino acid or derivatives - Shiff base - Acetal - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Enamine - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Polyol - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic salt - Carbonyl group - Alcohol - Organic zwitterion - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. |
From ClassyFire