Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:36 UTC |
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Update date | 2019-11-26 02:54:57 UTC |
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Primary ID | FDB000538 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (±)-4-Methylene-2-pyrrolidinecarboxylic acid |
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Description | (±)-4-Methylene-2-pyrrolidinecarboxylic acid, also known as 4-methylene-L-proline or 4-methylidenepyrrolidine-2-carboxylate, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (±)-4-Methylene-2-pyrrolidinecarboxylic acid has been detected, but not quantified in, fruits. This could make (±)-4-methylene-2-pyrrolidinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-4-Methylene-2-pyrrolidinecarboxylic acid. |
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CAS Number | 2370-38-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H9NO2 |
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IUPAC name | 4-methylidenepyrrolidine-2-carboxylic acid |
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InChI Identifier | InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9) |
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InChI Key | PEYQZZMUNYLHII-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C1CC(=C)CN1 |
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Average Molecular Weight | 127.1412 |
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Monoisotopic Molecular Weight | 127.063328537 |
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Classification |
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Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Proline and derivatives |
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Alternative Parents | |
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Substituents | - Proline or derivatives
- Alpha-amino acid
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine
- Amino acid
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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Predicted GC-MS | L-4-Methylene-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-358a6914480ac6e64ab7 | Spectrum | Predicted GC-MS | L-4-Methylene-2-pyrrolidinecarboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9100000000-7cd7f99b38507da01915 | Spectrum | Predicted GC-MS | L-4-Methylene-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | L-4-Methylene-2-pyrrolidinecarboxylic acid, 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-3900000000-9274706ee64020acc143 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9300000000-03ef1e475ad33bba3ee0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvl-9000000000-c818f95849c168eb02e1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-7c89ea5165a6365aee8a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-9700000000-ab38f832cb8b8e41a4e6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fsr-9000000000-4abd3484276ce24f4d0e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-2431731543c23668dd16 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-6fedfb706f5c40e6ed18 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001c-9000000000-7661f522e86e11d63fe1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-92dabc7e1e831e6f3847 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-9800000000-711e14a5b1a54935c187 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-1f1ec61dcf07e73774b4 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 485385 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 558375 |
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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 | HMDB29434 |
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CRC / DFC (Dictionary of Food Compounds) ID | BDH82-M:BDH85-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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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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 | |
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