| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:34 UTC |
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| Update date | 2019-11-26 03:01:37 UTC |
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| Primary ID | FDB007356 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Fenugrin E |
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| Description | Phenacemide, also known as phenurone or carbamide phenylacetate, is a member of the class of compounds known as phenylacetamides. Phenylacetamides are amide derivatives of phenylacetic acids. Phenacemide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phenacemide can be found in fenugreek, which makes phenacemide a potential biomarker for the consumption of this food product. Phenacemide can be found primarily in blood and urine. Phenacemide is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phenacemide is a drug which is used to control certain seizures in the treatment of epilepsy. |
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| CAS Number | 63-98-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Phenurone | Kegg | | Carbamide phenylacetate | HMDB | | Phenacetylcarbamide | HMDB | | Phenacetylurea | HMDB | | Phenylacetylurea | HMDB | | Phenylacetyluree | HMDB | | Phenuron | HMDB | | (Phenylacetyl)urea | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C9H10N2O2 |
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| IUPAC name | (2-phenylacetyl)urea |
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| InChI Identifier | InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13) |
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| InChI Key | XPFRXWCVYUEORT-UHFFFAOYSA-N |
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| Isomeric SMILES | NC(=O)NC(=O)CC1=CC=CC=C1 |
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| Average Molecular Weight | 178.1879 |
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| Monoisotopic Molecular Weight | 178.074227574 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenylacetamides |
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| Direct Parent | Phenylacetamides |
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| Alternative Parents | |
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| Substituents | - Phenylacetamide
- N-acyl urea
- Ureide
- Dicarboximide
- Carbonic acid derivative
- Urea
- Carboxylic acid derivative
- Organopnictogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Biological location: |
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| Role | Industrial application: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| EI-MS | Mass Spectrum (Electron Ionization) | splash10-00kf-9200000000-38554ddfe2ad3808dc2a | 2014-09-20 | View Spectrum | | Predicted GC-MS | Fenugrin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-1bdb50bda427a0a6b759 | Spectrum | | Predicted GC-MS | Fenugrin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2900000000-bbe6000c85c6e7cad8d7 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014u-4900000000-65aecc6405e7dc3960db | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-470744c360a51861385e | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000x-7900000000-33581cec0b1c89a374a1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-7900000000-c6b59b20b89c19c87759 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-812937333ee84aac004a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kf-9600000000-eb2dcdcc261eec29fa08 | 2021-10-11 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-6f93f0492b5f06695057 | 2021-10-11 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-d3ddfb9a0b95dad2b026 | 2021-10-11 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-2cca984c3d943209d9fe | 2021-10-11 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-11 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-11 | View Spectrum |
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| NMR | | Type | Description | | View |
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| 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental) | | Spectrum |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | FENUGRIN-E |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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