Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-02-24 01:29:52 UTC |
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Update Date | 2022-03-07 03:17:50 UTC |
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HMDB ID | HMDB0062210 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-amino-propanal |
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Description | 3-ammoniopropanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-ammoniopropanal is a very strong basic compound (based on its pKa). An organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. |
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Structure | InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 |
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Synonyms | Value | Source |
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3-Aminopropanal | ChEBI | 3-Ammoniopropanal(1+) | ChEBI |
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Chemical Formula | C3H8NO |
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Average Molecular Weight | 74.102 |
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Monoisotopic Molecular Weight | 74.060040302 |
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IUPAC Name | 3-oxopropan-1-aminium |
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Traditional Name | 3-ammoniopropanal |
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CAS Registry Number | Not Available |
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SMILES | [NH3+]CCC=O |
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InChI Identifier | InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 |
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InChI Key | PCXDJQZLDDHMGX-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alpha-hydrogen aldehydes |
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Alternative Parents | |
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Substituents | - Alpha-hydrogen aldehyde
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Organic cation
- 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 | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 31.5 g/l | ALOGPS | LogP | -2.27 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-amino-propanal,1TMS,isomer #1 | C[Si](C)(C)OC=CC[NH3+] | 940.6 | Semi standard non polar | 33892256 | 3-amino-propanal,1TMS,isomer #1 | C[Si](C)(C)OC=CC[NH3+] | 848.5 | Standard non polar | 33892256 | 3-amino-propanal,1TMS,isomer #1 | C[Si](C)(C)OC=CC[NH3+] | 1102.8 | Standard polar | 33892256 | 3-amino-propanal,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CC[NH3+] | 1163.5 | Semi standard non polar | 33892256 | 3-amino-propanal,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CC[NH3+] | 1091.7 | Standard non polar | 33892256 | 3-amino-propanal,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CC[NH3+] | 1276.2 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-amino-propanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9000000000-34e3bed17f1d012bd791 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-amino-propanal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-amino-propanal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-amino-propanal 10V, Positive-QTOF | splash10-0ab9-9000000000-d38b3e8bded38ef5e642 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-amino-propanal 20V, Positive-QTOF | splash10-0a4i-9000000000-53f73e199dfbdd1d1725 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-amino-propanal 40V, Positive-QTOF | splash10-0a70-9000000000-eac8caf36b3be5a3545a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-amino-propanal 10V, Positive-QTOF | splash10-052b-9000000000-ac17902d6155f94ac29f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-amino-propanal 20V, Positive-QTOF | splash10-0a4j-9000000000-02002d40987895f649d0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-amino-propanal 40V, Positive-QTOF | splash10-052r-9000000000-6e045f62fac39fe9021d | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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