Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:42 UTC |
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Update date | 2020-02-24 19:10:14 UTC |
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Primary ID | FDB000783 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-2-Azetidinecarboxylic acid |
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Description | Present in roots and leaves of Convallaria majalis (lily-of-the-valley). Convallaria majalis is banned by the FDA from food use in the USA. (S)-2-Azetidinecarboxylic acid is found in red beetroot and common beet. |
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CAS Number | 2133-34-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(2S)-(-)-Azetidine-2-carboxylic acid | biospider | (2S)-azetidine-2-carboxylic acid | biospider | (L)-Azetidine-2-carboxylic acid | biospider | (S)-(-)-Azetidine-2-carboxylic acid | biospider | (S)-2-Azetidinecarboxylic acid | biospider | (S)-Azetidine-2-carboxylic acid | biospider | 2-Azetidinecarboxylic acid, (S)- | biospider | 2-Azetidinecarboxylic acid, (S)- (9CI) | biospider | 2-Azetidinecarboxylic acid, L- | biospider | AZC | biospider | Azetidine-2-carboxylic acid, L- | biospider | AZETIDINE-2-CARBOXYLICACID (L-) | biospider | Azetidinecarboxylic acid | biospider | Azetidyl-2-carboxylic acid | biospider | L-2-Azetidinecarboxylic acid | HMDB | L-Azetidine 2-carboxylic acid | biospider | L-Azetidine-2-carboxylic acid | biospider |
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Predicted Properties | |
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Chemical Formula | C4H7NO2 |
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IUPAC name | azetidine-2-carboxylic acid |
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InChI Identifier | InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7) |
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InChI Key | IADUEWIQBXOCDZ-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C1CCN1 |
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Average Molecular Weight | 101.1039 |
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Monoisotopic Molecular Weight | 101.047678473 |
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Classification |
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Classification | Not classified |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | C 47.52%; H 6.98%; N 13.85%; O 31.65% | DFC |
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Melting Point | 217 oC | |
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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 | [a]20D -108 (c, 3.6 in H2O) | DFC |
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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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Predicted GC-MS | (S)-2-Azetidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9000000000-282fcbc9cd73acf90720 | Spectrum | Predicted GC-MS | (S)-2-Azetidinecarboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9500000000-65dc2b9853e23da27c91 | Spectrum | Predicted GC-MS | (S)-2-Azetidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (S)-2-Azetidinecarboxylic 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 | splash10-0ue9-9700000000-5bf59a7ad9863ad20dfd | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-9a0c32facebe41c5980b | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-09b10757f5ff28dc3112 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-6900000000-1199c00db0a279697de5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-9300000000-40ae623a8c544c6af4fa | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pbc-9000000000-d9c3088be6fc2241606c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-f1a8633b2912c9d4417e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-29f9d0ca1a1b141ffd59 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-124871f8bc48db6fd69f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2900000000-7f176ad4e507516b9804 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-9600000000-d362e9c56f089d4f1331 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-9100000000-54a524194f66fbbfa91a | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 16360 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 17288 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 6198 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29615 |
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CRC / DFC (Dictionary of Food Compounds) ID | BHF34-R:BHF36-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | L-AZETIDINE-2-CARBOXYLIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001343 |
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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 | |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — 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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