Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:14:21 UTC |
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Update Date | 2022-03-07 02:53:44 UTC |
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HMDB ID | HMDB0033503 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Small bacteriocin |
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Description | Small bacteriocin belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Small bacteriocin. |
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Structure | CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7+ |
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Synonyms | Value | Source |
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(7E)-3-Hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enimidate | HMDB |
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Chemical Formula | C18H31NO4 |
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Average Molecular Weight | 325.443 |
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Monoisotopic Molecular Weight | 325.225308485 |
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IUPAC Name | (7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide |
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Traditional Name | (7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide |
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CAS Registry Number | 172617-17-3 |
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SMILES | CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O |
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InChI Identifier | InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7+ |
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InChI Key | GFSFGXWHLLUVRK-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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 | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- N-acyl-alpha amino acid or derivatives
- Acyl-homoserine lactone
- Fatty amide
- Gamma butyrolactone
- N-acyl-amine
- Fatty acyl
- Tetrahydrofuran
- Carboxamide group
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Secondary carboxylic acid amide
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | |
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Role | |
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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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Small bacteriocin,1TMS,isomer #1 | CCCCCC/C=C/CCCC(CC(=O)NC1CCOC1=O)O[Si](C)(C)C | 2692.7 | Semi standard non polar | 33892256 | Small bacteriocin,1TMS,isomer #2 | CCCCCC/C=C/CCCC(O)CC(=O)N(C1CCOC1=O)[Si](C)(C)C | 2658.2 | Semi standard non polar | 33892256 | Small bacteriocin,2TMS,isomer #1 | CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C)O[Si](C)(C)C | 2676.5 | Semi standard non polar | 33892256 | Small bacteriocin,2TMS,isomer #1 | CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C)O[Si](C)(C)C | 2717.6 | Standard non polar | 33892256 | Small bacteriocin,1TBDMS,isomer #1 | CCCCCC/C=C/CCCC(CC(=O)NC1CCOC1=O)O[Si](C)(C)C(C)(C)C | 2910.9 | Semi standard non polar | 33892256 | Small bacteriocin,1TBDMS,isomer #2 | CCCCCC/C=C/CCCC(O)CC(=O)N(C1CCOC1=O)[Si](C)(C)C(C)(C)C | 2876.9 | Semi standard non polar | 33892256 | Small bacteriocin,2TBDMS,isomer #1 | CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3104.5 | Semi standard non polar | 33892256 | Small bacteriocin,2TBDMS,isomer #1 | CCCCCC/C=C/CCCC(CC(=O)N(C1CCOC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3105.4 | Standard non 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 - Small bacteriocin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00gr-5941000000-6647df7cc64a8172c353 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Small bacteriocin GC-MS (1 TMS) - 70eV, Positive | splash10-00g1-9473000000-7937f7e4c4a14d0acbd1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Small bacteriocin 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 - Small bacteriocin 10V, Positive-QTOF | splash10-0zi0-1819000000-62f59a92dfe2b8f307fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Positive-QTOF | splash10-0udi-4911000000-77d63cd1c42dfc33504e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Positive-QTOF | splash10-0udi-9700000000-7319d78332b92493382a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Negative-QTOF | splash10-00di-0229000000-3628a4a94cb504cc5cba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Negative-QTOF | splash10-0kgo-4953000000-4c4618238c0055ba7984 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Negative-QTOF | splash10-007n-9210000000-c80e77b8a4e18bf7a9e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Negative-QTOF | splash10-00di-0149000000-2af4b4872e85e29c2f8a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Negative-QTOF | splash10-01b9-4595000000-69fe5d89eb073c882cc6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Negative-QTOF | splash10-001l-9320000000-c60866d9587b8294ca93 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 10V, Positive-QTOF | splash10-0fb9-5925000000-7f0850bc8c6ee65ae0fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 20V, Positive-QTOF | splash10-0udi-9811000000-c48fd0e1af9c7800dc57 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Small bacteriocin 40V, Positive-QTOF | splash10-0pec-9200000000-2178dac80a7fd466eae0 | 2021-09-24 | Wishart Lab | View Spectrum |
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