Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:14 UTC |
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Update date | 2019-11-26 03:07:05 UTC |
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Primary ID | FDB012565 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Aminopropanenitrile |
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Description | Constituent of chickling pea (Lathyrus sativus)
beta-Aminopropionitrile is a toxic amino-acid derivative. On an unusual case of the Cantrell-sequence in a premature infant with associated dysmelia, aplasia of the right kidney, cerebellar hypoplasia and circumscribed aplasia of the cutis, maternal history suggested an occupational exposure to aminopropionitriles prior to pregnancy. The characteristic features of the Cantrell-sequence--anterior thoraco-abdominal wall defect with ectopia cordis and diaphragm, sternum, pericardium, and heart defects--have been observed in animals following maternal administration of beta-aminopropionitrile. Some species of lathyrus (chickling pea, Lathyrus sativus- related), notably Lathyrus odoratus, are unable to induce human lathyrism but contain beta-aminopropionitrile, that induces pathological changes in bone ("osteolathyrism") and blood vessels ("angiolathyrism") of experimental animals without damaging the nervous system. The administration of beta-aminopropionitrile has been proposed for pharmacological control of unwanted scar tissue in human beings. beta-Aminopropionitrile is a reagent used as an intermediate in the manufacture of beta-alanine and pantothenic acid. (PMID: 367235 , 6422318, 9394169, Am J Perinatol. 1997 Oct;14(9):567-71.). 3-Aminopropanenitrile is found in pulses. |
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CAS Number | 151-18-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C3H6N2 |
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IUPAC name | 3-aminopropanenitrile |
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InChI Identifier | InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 |
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InChI Key | AGSPXMVUFBBBMO-UHFFFAOYSA-N |
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Isomeric SMILES | NCCC#N |
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Average Molecular Weight | 70.0931 |
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Monoisotopic Molecular Weight | 70.053098202 |
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Classification |
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Description | Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Organic cyanides |
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Direct Parent | Nitriles |
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Alternative Parents | |
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Substituents | - Nitrile
- Carbonitrile
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Primary aliphatic amine
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-001i-9000000000-e5c8c009efa6f2441041 | 2014-09-20 | View Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-f05f2291dfe77fc789cb | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-00di-3900000000-75972f9c9d6ba1c09de2 | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-00di-9800000000-a9d53e8af368cf281f3c | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-006t-9640000000-2a51789533a4a0d4beed | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-0f79-2690000000-e7505ee33092ac028fb9 | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-0002-7900000000-1aa082aac45073e0b837 | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-f05f2291dfe77fc789cb | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-00di-3900000000-75972f9c9d6ba1c09de2 | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-00di-9800000000-a9d53e8af368cf281f3c | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-006t-9640000000-2a51789533a4a0d4beed | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-0f79-2690000000-e7505ee33092ac028fb9 | Spectrum | GC-MS | 3-Aminopropanenitrile, non-derivatized, GC-MS Spectrum | splash10-0002-7900000000-1aa082aac45073e0b837 | Spectrum | Predicted GC-MS | 3-Aminopropanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-3fe507f31005b95d4d19 | Spectrum | Predicted GC-MS | 3-Aminopropanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Aminopropanenitrile, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9000000000-6a162c90ff7c10fa232c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-9000000000-d2707111f575b74b6f7d | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-9000000000-f8447d5497483c729855 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-9000000000-bc2e9976335d260923dd | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-001i-9000000000-044e599cd4faa32caadb | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-9000000000-7dfadb8fdf3477540781 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-9000000000-ca5db6c876b46ee9a1cf | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-39a4d5ba1e275b87d47b | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-d13e9e176f608de3e76b | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-3b795596647194f89ae6 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-9000000000-062a72ed70b3ea0ab27c | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-9000000000-2fff615cd0ee0cefe387 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udl-9000000000-68c0881f62968c46bae3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-adccf0ec306a306afdde | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-a14492dbdacb5919bd26 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-5a010be4a6fec74e8afd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fr6-9000000000-0fbbefce04b1773be5c6 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 21241485 |
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ChEMBL ID | CHEMBL1618272 |
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KEGG Compound ID | C05670 |
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Pubchem Compound ID | 1647 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27413 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04101 |
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CRC / DFC (Dictionary of Food Compounds) ID | CHQ52-J:HHZ98-X |
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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 | |
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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 | show |
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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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