Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-08-01 02:21:23 UTC |
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Update Date | 2022-09-22 18:34:30 UTC |
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HMDB ID | HMDB0094713 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Acetylisoputreanine |
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Description | N-acetylisoputreanine is classified as a gamma amino acid or a Gamma amino acid derivative. Gamma amino acids are amino acids having a (-NH2) group attached to the gamma carbon atom. N-acetylisoputreanine is considered to be a slightly soluble (in water) and a weak acidic compound. N-acetylisoputreanine can be found in humans. |
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Structure | InChI=1S/C9H18N2O3/c1-8(12)11-7-3-6-10-5-2-4-9(13)14/h10H,2-7H2,1H3,(H,11,12)(H,13,14) |
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Synonyms | Value | Source |
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4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoate | Generator, HMDB |
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Chemical Formula | C9H18N2O3 |
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Average Molecular Weight | 202.254 |
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Monoisotopic Molecular Weight | 202.131742448 |
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IUPAC Name | 4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoic acid |
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Traditional Name | 4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)=NCCCNCCCC(O)=O |
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InChI Identifier | InChI=1S/C9H18N2O3/c1-8(12)11-7-3-6-10-5-2-4-9(13)14/h10H,2-7H2,1H3,(H,11,12)(H,13,14) |
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InChI Key | YGIAGXACEXFIDU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Gamma amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma amino acid or derivatives
- Amino fatty acid
- Straight chain fatty acid
- Fatty acid
- Fatty acyl
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Acetylisoputreanine,1TMS,isomer #1 | CC(=NCCCNCCCC(=O)O)O[Si](C)(C)C | 1922.9 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,1TMS,isomer #2 | CC(O)=NCCCNCCCC(=O)O[Si](C)(C)C | 1937.2 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,1TMS,isomer #3 | CC(O)=NCCCN(CCCC(=O)O)[Si](C)(C)C | 2005.5 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,2TMS,isomer #1 | CC(=NCCCNCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1991.7 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,2TMS,isomer #2 | CC(=NCCCN(CCCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C | 2066.6 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,2TMS,isomer #3 | CC(O)=NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2044.6 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,3TMS,isomer #1 | CC(=NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 2063.4 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,3TMS,isomer #1 | CC(=NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 2015.1 | Standard non polar | 33892256 | N-Acetylisoputreanine,3TMS,isomer #1 | CC(=NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 2215.1 | Standard polar | 33892256 | N-Acetylisoputreanine,1TBDMS,isomer #1 | CC(=NCCCNCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2143.1 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,1TBDMS,isomer #2 | CC(O)=NCCCNCCCC(=O)O[Si](C)(C)C(C)(C)C | 2161.2 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,1TBDMS,isomer #3 | CC(O)=NCCCN(CCCC(=O)O)[Si](C)(C)C(C)(C)C | 2215.7 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,2TBDMS,isomer #1 | CC(=NCCCNCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2391.1 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,2TBDMS,isomer #2 | CC(=NCCCN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2503.5 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,2TBDMS,isomer #3 | CC(O)=NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2476.5 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,3TBDMS,isomer #1 | CC(=NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2697.7 | Semi standard non polar | 33892256 | N-Acetylisoputreanine,3TBDMS,isomer #1 | CC(=NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2540.6 | Standard non polar | 33892256 | N-Acetylisoputreanine,3TBDMS,isomer #1 | CC(=NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2530.4 | 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 - N-Acetylisoputreanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9200000000-3ceb3267b6feddcb82e6 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Acetylisoputreanine GC-MS (2 TMS) - 70eV, Positive | splash10-0109-9651000000-ffdcb2d28b81ad97e92b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Acetylisoputreanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Acetylisoputreanine 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 - N-Acetylisoputreanine 10V, Negative-QTOF | splash10-0zfr-1790000000-bc77cf271a5ea4d0ead2 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 20V, Negative-QTOF | splash10-0a4i-2910000000-253abcee417fc2d9cd90 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 40V, Negative-QTOF | splash10-052f-9100000000-1a90042d2483248822b4 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 10V, Positive-QTOF | splash10-000i-0910000000-2d9692c36d6733f20efc | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 20V, Positive-QTOF | splash10-052f-5900000000-93b9102d9cceb3aeac66 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 40V, Positive-QTOF | splash10-052v-9200000000-6afe8371703b31ddb0f7 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 10V, Negative-QTOF | splash10-0pb9-0960000000-47b375aca9b5d3ddd50e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 20V, Negative-QTOF | splash10-0a4i-5910000000-dae2a401f12328979b87 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 40V, Negative-QTOF | splash10-0a4l-9000000000-8b460e5a4b444cf35422 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 10V, Positive-QTOF | splash10-0udr-3960000000-cf414f8ddf38e25ad6b8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 20V, Positive-QTOF | splash10-0k9i-9400000000-184961a6cbed17716d95 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylisoputreanine 40V, Positive-QTOF | splash10-0a4i-9000000000-f29783d763b4275fc13d | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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