Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:52:14 UTC |
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Update Date | 2022-03-07 02:53:29 UTC |
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HMDB ID | HMDB0032845 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid |
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Description | 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid. |
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Structure | CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21) |
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Synonyms | Value | Source |
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2-[Methyl(3-phenylpropanoyl)amino]benzoate | Generator | 2-(Methyl-(3-phenylpropanoyl)amino)benzoic acid | HMDB | 2-(N-Methyl-3-phenylpropanamido)benzoate | Generator | Methyl N-(3-phenylpropanoyl)anthranilic acid | Generator |
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Chemical Formula | C17H17NO3 |
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Average Molecular Weight | 283.3218 |
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Monoisotopic Molecular Weight | 283.120843415 |
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IUPAC Name | 2-(N-methyl-3-phenylpropanamido)benzoic acid |
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Traditional Name | 2-(N-methyl-3-phenylpropanamido)benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O |
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InChI Identifier | InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21) |
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InChI Key | APLMLPAZZRMWPT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Acylaminobenzoic acid or derivatives
- Benzoic acid
- Anilide
- Benzoyl
- Vinylogous amide
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 107 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0k9x-4930000000-5adc2420c1af337282e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0ac3-9682000000-a6dccb29d8fcf7a56c72 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Positive-QTOF | splash10-00lr-0390000000-77224f7e1f63664e4605 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Positive-QTOF | splash10-053r-0950000000-2d3fb4238e3bb4bea45f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Positive-QTOF | splash10-0a59-3900000000-75b2c42089a4797c2ef0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Negative-QTOF | splash10-0019-0090000000-a9e96e56153c0aab5ba7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Negative-QTOF | splash10-000i-0490000000-9ddc9137225ea9fd6b6c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Negative-QTOF | splash10-0pc0-1910000000-96d1d9bd1bf2f08af741 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Positive-QTOF | splash10-00lr-2980000000-8401138a27b25a849621 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Positive-QTOF | splash10-00lr-1930000000-cfbe5e60144cf0143e89 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Positive-QTOF | splash10-0a4i-1900000000-fe480ab982abb9a11a74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 10V, Negative-QTOF | splash10-001i-0190000000-f1d3bcebb51d3dc423b0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 20V, Negative-QTOF | splash10-0080-0590000000-ee64bf11156b5b54505c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid 40V, Negative-QTOF | splash10-0ke9-6950000000-2fd03b59392059c18636 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB010822 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8716332 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10540941 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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