| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 01:58:59 UTC |
|---|
| Update Date | 2016-11-09 01:09:29 UTC |
|---|
| Accession Number | CHEM005183 |
|---|
| Identification |
|---|
| Common Name | CLOVE BUD, OIL (EUGENIA SPP.) |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - EAFUS Chemicals
- HPV EPA Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride | Generator | | Oil, clove | MeSH | | Clove oil | MeSH | | Oil OF cloves | MeSH |
|
|---|
| Chemical Formula | C7H12ClN3O2 |
|---|
| Average Molecular Mass | 205.640 g/mol |
|---|
| Monoisotopic Mass | 205.062 g/mol |
|---|
| CAS Registry Number | 8000-34-8 |
|---|
| IUPAC Name | methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride |
|---|
| Traditional Name | methyl (2R)-2-amino-3-(3H-imidazol-4-yl)propanoate hydrochloride |
|---|
| SMILES | Cl.[H][C@@](N)(CC1=CN=CN1)C(=O)OC |
|---|
| InChI Identifier | InChI=1S/C7H11N3O2.ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;/h3-4,6H,2,8H2,1H3,(H,9,10);1H/t6-;/m1./s1 |
|---|
| InChI Key | VEEIFXWJNCAVEQ-FYZOBXCZSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | Histidine and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Histidine or derivatives
- Alpha-amino acid ester
- Imidazolyl carboxylic acid derivative
- Fatty acid ester
- Aralkylamine
- Fatty acyl
- Azole
- Imidazole
- Heteroaromatic compound
- Methyl ester
- Carboxylic acid ester
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Primary aliphatic amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Primary amine
- Hydrochloride
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-85bdae0515701701158d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-85bdae0515701701158d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0090000000-85bdae0515701701158d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-823c48d2572b80690d44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-823c48d2572b80690d44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-823c48d2572b80690d44 | 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 | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| 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 | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 12658395 |
|---|
| 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 |
|---|
