Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:52 UTC |
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Update date | 2019-11-26 03:05:38 UTC |
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Primary ID | FDB011871 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2R,4S)-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid |
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Description | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 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. L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid has been detected, but not quantified in, fruits. This could make L-cis-4-(hydroxymethyl)-2-pyrrolidinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid. |
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CAS Number | 2370-39-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H11NO3 |
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IUPAC name | 4-(hydroxymethyl)pyrrolidine-2-carboxylic acid |
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InChI Identifier | InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10) |
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InChI Key | CISMGNUPDUKNQK-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1CNC(C1)C(O)=O |
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Average Molecular Weight | 145.1564 |
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Monoisotopic Molecular Weight | 145.073893223 |
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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
- 1,3-aminoalcohol
- Pyrrolidine
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- Carbonyl group
- 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-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fr-9200000000-2a1580af1c232f4f6daa | Spectrum | Predicted GC-MS | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-5940000000-4898eb23009ece0b6862 | Spectrum | Predicted GC-MS | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | L-cis-4-(Hydroxymethyl)-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 | splash10-004j-1900000000-d29a75edb8a60a06799d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fc0-5900000000-b592fa11f03bcef83b16 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ur-9000000000-a0de7a71011aa6488796 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1900000000-a3bbfa561d7434411a89 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gxy-5900000000-dd61f1404df03d98461d | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01bl-9000000000-d3e11f174bedfc496d59 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6t-1900000000-d84c7d91d490c50ccd9f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9300000000-ab1f7e84cbcdb0bfaa9e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-9000000000-e4db23b93ff60c813d7e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-688d24cc7231a70a9a64 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01oy-8900000000-d16b961ff0cc13154a5c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-7c7c5ae38f19ef6dfd19 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4476900 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5318294 |
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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 | HMDB29425 |
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CRC / DFC (Dictionary of Food Compounds) ID | GXT34-U:HBJ27-J |
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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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