Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-11 19:03:47 UTC |
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Update Date | 2023-02-21 17:24:07 UTC |
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HMDB ID | HMDB0034259 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bovinocidin |
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Description | Bovinocidin, also known as 3-nitropropanoate, belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. Bovinocidin exists in all living organisms, ranging from bacteria to humans. Bovinocidin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Bovinocidin. |
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Structure | InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) |
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Synonyms | Value | Source |
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3-Nitropropionic acid | ChEBI | beta-Nitropropanoic acid | ChEBI | beta-Nitropropionic acid | ChEBI | 3-Nitropropanoate | Kegg | 3-Nitropropionate | Generator | b-Nitropropanoate | Generator | b-Nitropropanoic acid | Generator | beta-Nitropropanoate | Generator | Β-nitropropanoate | Generator | Β-nitropropanoic acid | Generator | b-Nitropropionate | Generator | b-Nitropropionic acid | Generator | beta-Nitropropionate | Generator | Β-nitropropionate | Generator | Β-nitropropionic acid | Generator | 3-Nitropropanoic acid | Generator | 3-nitro-1-Propionate | HMDB | 3-nitro-Propanoic acid | HMDB | 3-nitro-Propionic acid | HMDB | 3-Nitropropionic acid, 8ci | HMDB | 3-NP acid | HMDB, MeSH | 3-NPA | HMDB | 504-88-1 (FREE acid) | HMDB | beta -Nitropropionic acid | HMDB | BNP | HMDB | Hiptagenic acid | HMDB | Nitropropionic acid, beta | HMDB | NSC 64266 | HMDB | Propanoic acid, 3-nitro- (9ci) | HMDB | Propionate 3-nitronate | MeSH, HMDB | Bovinocidin | ChEBI |
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Chemical Formula | C3H5NO4 |
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Average Molecular Weight | 119.0761 |
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Monoisotopic Molecular Weight | 119.021857653 |
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IUPAC Name | 3-nitropropanoic acid |
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Traditional Name | β-nitropropionic acid |
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CAS Registry Number | 504-88-1 |
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SMILES | OC(=O)CCN(=O)=O |
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InChI Identifier | InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) |
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InChI Key | WBLZUCOIBUDNBV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. |
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Kingdom | Organic compounds |
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Super Class | Organic 1,3-dipolar compounds |
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Class | Allyl-type 1,3-dipolar organic compounds |
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Sub Class | Organic nitro compounds |
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Direct Parent | C-nitro compounds |
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Alternative Parents | |
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Substituents | - C-nitro compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 64 - 65 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - Bovinocidin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9100000000-c84646547cc314df783e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bovinocidin GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9500000000-ff7957d32f819292d644 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bovinocidin 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 - Bovinocidin 10V, Positive-QTOF | splash10-05fr-2900000000-b06f8e6c082d20a54d6e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 20V, Positive-QTOF | splash10-000i-9100000000-08c8f64733feed89812a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 40V, Positive-QTOF | splash10-0bti-9000000000-ef962de7ab2944fcaa9f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 10V, Negative-QTOF | splash10-0udr-7900000000-d8fc1c7d184d25bb9c5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 20V, Negative-QTOF | splash10-0uki-9500000000-9efcc70c860c5ed1033a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 40V, Negative-QTOF | splash10-0a4r-9000000000-28a52986668d447dc00b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 10V, Positive-QTOF | splash10-00di-9700000000-7764bae0c8f7785cb8ee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 20V, Positive-QTOF | splash10-05fu-9000000000-39537a3c0fd0f755292a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 40V, Positive-QTOF | splash10-0a6u-9000000000-94855126f2f5e14340d1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 10V, Negative-QTOF | splash10-00r2-9700000000-171d4328fbe5a0ba1cb4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 20V, Negative-QTOF | splash10-0002-9100000000-17277526de0706b5782c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bovinocidin 40V, Negative-QTOF | splash10-0002-9000000000-a0441e6336543cb88423 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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