Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2007-04-12 22:08:12 UTC |
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Update Date | 2020-02-26 21:26:13 UTC |
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HMDB ID | HMDB0006078 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Putreanine |
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Description | Putreanine is a new amino acid isolated from mammalian and bird brain.Its structure represents a condensation of putrescine and b-alanine and is therefore named putreanine.This amino acid can be synthesized by condensation of 4-phthalimino-1-bromobutane and ethyl b-alaninate followed by add hydrolysis.It was only detected in the central nervous system of mammalian and avian organisms. Its concentration was highest in caudal regions of the brain, and the white matter of the cerebral and cerebellar cortices and the spinal cord contained more than grey matter of the corresponding areas. Putreanine appears in the brain of rats 2 weeks after birth and subsequently its concentration increases for several months.The concentration of this amino acid in mammalian brain is roughly 50 mmoles per g, which is comparable to the concentrations of branched amino acids, aromatic amino acids, histidine, and ornithine in the same tissue.[PMID:5350953 ]. |
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Structure | InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1 |
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Synonyms | Value | Source |
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N-(2-Carboxyethyl)putrescine | HMDB | N-(4-Aminobutyl)-3-aminopropionic acid | HMDB | N-(4-Aminobutyl)-beta-alanine | HMDB | 3-[(4-Azaniumylbutyl)amino]propanoate | Generator, HMDB |
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Chemical Formula | C7H17N2O2 |
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Average Molecular Weight | 161.2221 |
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Monoisotopic Molecular Weight | 161.129002798 |
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IUPAC Name | 3-[(4-azaniumylbutyl)amino]propanoic acid |
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Traditional Name | 3-[(4-ammoniobutyl)amino]propanoic acid |
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CAS Registry Number | 25887-39-2 |
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SMILES | [NH3+]CCCCNCCC(O)=O |
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InChI Identifier | InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1 |
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InChI Key | BTSHXVLJDRJCMM-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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 | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic cation
- 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 | |
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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 | Solid |
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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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Putreanine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCNCCCC[NH3+] | 1592.9 | Semi standard non polar | 33892256 | Putreanine,1TMS,isomer #2 | C[Si](C)(C)N(CCCC[NH3+])CCC(=O)O | 1683.2 | Semi standard non polar | 33892256 | Putreanine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCN(CCCC[NH3+])[Si](C)(C)C | 1713.3 | Semi standard non polar | 33892256 | Putreanine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCN(CCCC[NH3+])[Si](C)(C)C | 1648.8 | Standard non polar | 33892256 | Putreanine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCN(CCCC[NH3+])[Si](C)(C)C | 1854.9 | Standard polar | 33892256 | Putreanine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCNCCCC[NH3+] | 1836.9 | Semi standard non polar | 33892256 | Putreanine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CCCC[NH3+])CCC(=O)O | 1912.0 | Semi standard non polar | 33892256 | Putreanine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCC[NH3+])[Si](C)(C)C(C)(C)C | 2197.2 | Semi standard non polar | 33892256 | Putreanine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCC[NH3+])[Si](C)(C)C(C)(C)C | 2078.4 | Standard non polar | 33892256 | Putreanine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCC[NH3+])[Si](C)(C)C(C)(C)C | 2036.0 | 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 - Putreanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9200000000-acb9ac23a27032c7f413 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Putreanine GC-MS (1 TMS) - 70eV, Positive | splash10-00e9-9300000000-1bca2c5630f48f53263b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Putreanine 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 - Putreanine 10V, Positive-QTOF | splash10-0002-1900000000-32ee50ddebbb9a1e89fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 20V, Positive-QTOF | splash10-05fs-9500000000-1bb8b92d76b541995e15 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 40V, Positive-QTOF | splash10-00di-9000000000-0c788505a55f0ca986ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 10V, Negative-QTOF | splash10-03di-1900000000-7185cc85b4bad1e0ae6e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 20V, Negative-QTOF | splash10-03xu-4900000000-9e5901b25a515db47b67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 40V, Negative-QTOF | splash10-00du-9000000000-ad5d544137e11b1db39c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 10V, Positive-QTOF | splash10-03dl-3900000000-5f30eda8472c97957178 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 20V, Positive-QTOF | splash10-0ab9-9100000000-74ae3aeb78b35a5bd54c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Putreanine 40V, Positive-QTOF | splash10-0a4i-9000000000-e308fe2ecc21d7b7fada | 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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