Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:36 UTC |
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Update date | 2020-09-17 15:38:08 UTC |
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Primary ID | FDB005274 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,3-Diaminopropane |
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Description | 1,3-Diaminopropane, also known as 1,3-propanediamine or tn, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1,3-Diaminopropane is a very strong basic compound (based on its pKa). 1,3-Diaminopropane exists in all living species, ranging from bacteria to humans. Outside of the human body, 1,3-Diaminopropane has been detected, but not quantified in, several different foods, such as cassava, shiitakes, oyster mushrooms, muscadine grapes, and cinnamons. This could make 1,3-diaminopropane a potential biomarker for the consumption of these foods. An alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. |
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CAS Number | 109-76-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C3H10N2 |
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IUPAC name | propane-1,3-diamine |
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InChI Identifier | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 |
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InChI Key | XFNJVJPLKCPIBV-UHFFFAOYSA-N |
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Isomeric SMILES | NCCCN |
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Average Molecular Weight | 74.1249 |
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Monoisotopic Molecular Weight | 74.08439833 |
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Classification |
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Description | Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
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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 | Amines |
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Direct Parent | Monoalkylamines |
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Alternative Parents | |
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Substituents | - Organopnictogen compound
- Hydrocarbon derivative
- Primary aliphatic 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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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a59-9000000000-8fe9c1c9a2f7a72fd871 | 2015-03-01 | View Spectrum | GC-MS | 1,3-Diaminopropane, 4 TMS, GC-MS Spectrum | splash10-00dr-1900000000-5d8fbabd14e52e72c81e | Spectrum | GC-MS | 1,3-Diaminopropane, 4 TMS, GC-MS Spectrum | splash10-00di-1910000000-a06f00628b2c5d1b00d9 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-380b075ca78246d55dc0 | Spectrum | GC-MS | 1,3-Diaminopropane, 4 TMS, GC-MS Spectrum | splash10-00di-6910000000-aff47ff9c6e0a888ca86 | Spectrum | GC-MS | 1,3-Diaminopropane, 4 TMS, GC-MS Spectrum | splash10-00di-2910000000-48a829abd35cdd63a4f8 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-053r-9000000000-0a9fffbfecda98d5cee8 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-053r-9000000000-95ecfa758d5699a04f9f | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-004i-9000000000-aeecaf348c083323da27 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00dr-1900000000-5d8fbabd14e52e72c81e | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00di-1910000000-a06f00628b2c5d1b00d9 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-380b075ca78246d55dc0 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00di-6910000000-aff47ff9c6e0a888ca86 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00di-2910000000-48a829abd35cdd63a4f8 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00dr-2900000000-03807bd96e6c6edb1948 | Spectrum | GC-MS | 1,3-Diaminopropane, non-derivatized, GC-MS Spectrum | splash10-00dr-2900000000-4d07c816c8f74c70156f | Spectrum | Predicted GC-MS | 1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-457e65b34947bb32a5b9 | Spectrum | Predicted GC-MS | 1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1,3-Diaminopropane, 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 - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4i-9000000000-8df8541d3f928c3f42de | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-053u-9000000000-7bb459bade8978e3cba4 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-001i-9000000000-f6bc23624268bb35a760 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive | splash10-053r-9000000000-0a9fffbfecda98d5cee8 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-053r-9000000000-8fdaa5d68825655f464c | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive | splash10-004i-9000000000-aeecaf348c083323da27 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-004i-9000000000-1d904fa654446f8e7cc9 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-0a4i-9000000000-ea81063cc5dad3d70e4a | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0a4i-9000000000-ae248307978d5a58cad9 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0a4l-9100000000-dad850c9eb355f048f2d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0006-9100000000-85942617edb7fb706c9f | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-004i-9000000000-1d904fa654446f8e7cc9 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0a4i-9000000000-ea81063cc5dad3d70e4a | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-9000000000-828d00784702e3b9ed72 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-9000000000-f15f05d0b854daa82e4e | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a218e83369069917d64f | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-9000000000-828d00784702e3b9ed72 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-9000000000-f15f05d0b854daa82e4e | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a218e83369069917d64f | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-ade35fabc5f3292f6937 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-9219bb3ff1da1a33cf92 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9000000000-67ebedbf9c51f6304af6 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-ade35fabc5f3292f6937 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-9219bb3ff1da1a33cf92 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9000000000-67ebedbf9c51f6304af6 | 2015-05-27 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 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 | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 415 |
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ChEMBL ID | CHEMBL174324 |
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KEGG Compound ID | C00986 |
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Pubchem Compound ID | 428 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15725 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00002 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | 1,3-DIAMINO-PROPANE |
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BIGG ID | 36543 |
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KNApSAcK ID | C00007404 |
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HET ID | 13D |
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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 | 1,3-Diaminopropane |
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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 | |
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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 | — 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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