Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 01:31:11 UTC |
---|
Update Date | 2021-09-24 01:31:12 UTC |
---|
HMDB ID | HMDB0303388 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Candicine |
---|
Description | Candicine is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Candicine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Candicine can be found in barley, which makes candicine a potential biomarker for the consumption of this food product. Candicine is a naturally occurring organic compound that is a quaternary ammonium salt with a phenethylamine skeleton. It is the N,N,N-trimethyl derivative of the well-known biogenic amine tyramine, and, being a natural product with a positively charged nitrogen atom in its molecular structure, it is classed as an alkaloid. Although it is found in a variety of plants, including barley, its properties have not been extensively studied with modern techniques. Candicine is toxic after parenteral administration, producing symptoms of neuromuscular blockade; further details are given in the "Pharmacology" section below. |
---|
Structure | C[N+](C)(C)CCC1=CC=C(O)C=C1 InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C11H18NO |
---|
Average Molecular Weight | 180.2667 |
---|
Monoisotopic Molecular Weight | 180.138839203 |
---|
IUPAC Name | [2-(4-hydroxyphenyl)ethyl]trimethylazanium |
---|
Traditional Name | candicine |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[N+](C)(C)CCC1=CC=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 |
---|
InChI Key | PTOJXIKSKSASRB-UHFFFAOYSA-O |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Phenethylamines |
---|
Direct Parent | Phenethylamines |
---|
Alternative Parents | |
---|
Substituents | - Phenethylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Amine
- Organonitrogen compound
- Hydrocarbon derivative
- Organic salt
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organic cation
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
---|