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Basic Description
| Synonyms | Trigonelline | 535-83-1 | Trigenolline | N-Methylnicotinate | Caffearine | Gynesine | Coffearine | Betain nicotinate | Coffearin | Trigonellin | 1-methylpyridinium-3-carboxylate | Betaine nicotinate | Nicotinic acid N-methylbetaine | 1-methylpyridin-1-ium-3-carboxylate | 1-Methylpyr |
|---|---|
| Specifications & Purity | 10mM in DMSO |
| Storage Temp | Store at -80°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Alkaloids and derivatives
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkaloids and derivatives |
| Alternative Parents | Pyridinecarboxylic acids N-methylpyridinium compounds Pyridinium derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine carboxylic acid - Alkaloid or derivatives - Pyridine carboxylic acid or derivatives - N-methylpyridinium - Pyridinium - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. |
| External Descriptors | a small molecule |
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Associated Targets(Human)
ACHE
Tclin
Acetylcholinesterase (18204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SK-N-SH (1499 Activities)
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USP2
Tbio
Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLCO1B1
Tchem
Solute carrier organic anion transporter family member 1B1 (2672 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CBX1
Tbio
Chromobox protein homolog 1 (92434 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLCO1B3
Tchem
Solute carrier organic anion transporter family member 1B3 (2517 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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IDH1
Tclin
Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
ampC
Beta-lactamase AmpC (62480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hdac6
Histone deacetylase 6 (222 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus (284745 Activities)
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fba
Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SARS-CoV-2 (38078 Activities)
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | 1-methylpyridin-1-ium-3-carboxylate |
|---|---|
| INCHI | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 |
| InChIKey | WWNNZCOKKKDOPX-UHFFFAOYSA-N |
| Smiles | C[N+]1=CC=CC(=C1)C(=O)[O-] |
| Isomeric SMILES | C[N+]1=CC=CC(=C1)C(=O)[O-] |
| PubChem CID | 5570 |
| Molecular Weight | 137.14 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Melt Point(°C) | 214-220° C |
|---|---|
| Molecular Weight | 137.140 g/mol |
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 137.048 Da |
| Monoisotopic Mass | 137.048 Da |
| Topological Polar Surface Area | 44.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 130.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Citations of This Product
Solution Calculators
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