| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 22:13:03 UTC |
|---|
| Update Date | 2016-11-09 01:18:02 UTC |
|---|
| Accession Number | CHEM025199 |
|---|
| Identification |
|---|
| Common Name | Neurine |
|---|
| Class | Small Molecule |
|---|
| Description | Occurs free and combined in many animal and vegetable products, formed during putrefaction by dehydration of choline |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Ammonium, trimethylvinyl-, hydroxide | HMDB | | Ethenaminium, N,N,N-trimethyl-, hydroxide (9ci) | HMDB | | N,N,N-Trimethylethenaminium hydroxide | HMDB | | Neirin | HMDB | | Neirine | HMDB | | Neurin | HMDB | | Trimethyl vinyl ammonium hydroxide | HMDB | | Trimethyl(vinyl)ammonium hydroxide | HMDB | | Vinyltrimethylammonium hydroxide | HMDB | | Vitaloid | HMDB |
|
|---|
| Chemical Formula | C5H13NO |
|---|
| Average Molecular Mass | 103.163 g/mol |
|---|
| Monoisotopic Mass | 103.100 g/mol |
|---|
| CAS Registry Number | 463-88-7 |
|---|
| IUPAC Name | ethenyltrimethylazanium hydroxide |
|---|
| Traditional Name | ethenyltrimethylazanium hydroxide |
|---|
| SMILES | [OH-].C[N+](C)(C)C=C |
|---|
| InChI Identifier | InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1 |
|---|
| InChI Key | NIPLIJLVGZCKMP-UHFFFAOYSA-M |
|---|
| Chemical Taxonomy |
|---|
| Description | 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Not Available |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Alkaloids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alkaloid or derivatives
- Quaternary ammonium salt
- Allylamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organonitrogen compound
- Organic hydroxide
- Amine
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fb9-9200000000-7bf5dede56152a6232d3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-eb55acb76cc56d505ea4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-32b1b16dc85b008308d1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fy9-9200000000-2edc72477b94a4a8eb1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-85c717011a5d9bd52b6c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-4900000000-cdafe859a91f1ae1098d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fg9-9300000000-8766201f9e4156985b90 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0031259 |
|---|
| FooDB ID | FDB003299 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Neurine |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 10042 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
