Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 12:13:59 UTC |
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Update Date | 2021-09-24 12:13:59 UTC |
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HMDB ID | HMDB0304762 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Adipamide |
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Description | hexanediimidic acid belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Based on a literature review very few articles have been published on hexanediimidic acid. |
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Structure | InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10) |
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Synonyms | Value | Source |
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Hexanediimidate | Generator |
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Chemical Formula | C6H12N2O2 |
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Average Molecular Weight | 144.1717 |
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Monoisotopic Molecular Weight | 144.089877638 |
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IUPAC Name | hexanediimidic acid |
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Traditional Name | adipamide |
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CAS Registry Number | Not Available |
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SMILES | OC(=N)CCCCC(O)=N |
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InChI Identifier | InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10) |
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InChI Key | GVNWZKBFMFUVNX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty amides |
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Direct Parent | Fatty amides |
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Alternative Parents | |
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Substituents | - Fatty amide
- Primary carboxylic acid amide
- Carboxamide group
- 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 | 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Adipamide,3TMS,isomer #1 | C[Si](C)(C)N=C(CCCCC(=N)O[Si](C)(C)C)O[Si](C)(C)C | 1831.6 | Semi standard non polar | 33892256 | Adipamide,3TMS,isomer #1 | C[Si](C)(C)N=C(CCCCC(=N)O[Si](C)(C)C)O[Si](C)(C)C | 1732.3 | Standard non polar | 33892256 | Adipamide,3TMS,isomer #1 | C[Si](C)(C)N=C(CCCCC(=N)O[Si](C)(C)C)O[Si](C)(C)C | 2134.4 | Standard polar | 33892256 | Adipamide,3TMS,isomer #2 | C[Si](C)(C)N=C(O)CCCCC(=N[Si](C)(C)C)O[Si](C)(C)C | 1819.2 | Semi standard non polar | 33892256 | Adipamide,3TMS,isomer #2 | C[Si](C)(C)N=C(O)CCCCC(=N[Si](C)(C)C)O[Si](C)(C)C | 1725.4 | Standard non polar | 33892256 | Adipamide,3TMS,isomer #2 | C[Si](C)(C)N=C(O)CCCCC(=N[Si](C)(C)C)O[Si](C)(C)C | 2238.6 | Standard polar | 33892256 | Adipamide,4TMS,isomer #1 | C[Si](C)(C)N=C(CCCCC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1834.3 | Semi standard non polar | 33892256 | Adipamide,4TMS,isomer #1 | C[Si](C)(C)N=C(CCCCC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1762.7 | Standard non polar | 33892256 | Adipamide,4TMS,isomer #1 | C[Si](C)(C)N=C(CCCCC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1895.4 | Standard polar | 33892256 | Adipamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(CCCCC(=N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2474.1 | Semi standard non polar | 33892256 | Adipamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(CCCCC(=N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2266.8 | Standard non polar | 33892256 | Adipamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(CCCCC(=N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2371.7 | Standard polar | 33892256 | Adipamide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C(O)CCCCC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2412.5 | Semi standard non polar | 33892256 | Adipamide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C(O)CCCCC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2214.4 | Standard non polar | 33892256 | Adipamide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C(O)CCCCC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2437.7 | Standard polar | 33892256 | Adipamide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(CCCCC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2633.1 | Semi standard non polar | 33892256 | Adipamide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(CCCCC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2367.3 | Standard non polar | 33892256 | Adipamide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(CCCCC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2333.8 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Adipamide GC-MS (2 TMS) | splash10-00pl-2900000000-32f16914dafa752523da | 2014-06-16 | HMDB team, MONA, MassBank | 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 - Adipamide 10V, Positive-QTOF | splash10-002b-0900000000-ee8bb385100c4b34be81 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 20V, Positive-QTOF | splash10-01t9-3900000000-811f70777766b4d4e964 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 40V, Positive-QTOF | splash10-0abc-9000000000-71b605d9502fbe794070 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 10V, Negative-QTOF | splash10-0006-0900000000-d276b02af74c9bf7e2c1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 20V, Negative-QTOF | splash10-0006-5900000000-755b72365973c0b62528 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 40V, Negative-QTOF | splash10-0006-9000000000-a7f24e05c1c26bbf6ba9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 10V, Positive-QTOF | splash10-002b-1900000000-c7ff66a9318b9b352761 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 20V, Positive-QTOF | splash10-003r-9700000000-1db8feccc2c4d9b128fe | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 40V, Positive-QTOF | splash10-0a4l-9000000000-b7c4a0803a73ebe2aa83 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 10V, Negative-QTOF | splash10-002f-0900000000-edee320aa1033bcf388a | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 20V, Negative-QTOF | splash10-0006-9800000000-16e9cc215906a58204d8 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipamide 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-22 | Wishart Lab | View Spectrum |
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