Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:09:09 UTC |
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Update Date | 2023-02-21 17:17:51 UTC |
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HMDB ID | HMDB0012882 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Adipate semialdehyde |
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Description | Adipate semialdehyde, also known as 6-oxohexanoate or 5-formylvaleric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on Adipate semialdehyde. |
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Structure | InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9) |
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Synonyms | Value | Source |
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1-Hexanal-6-carboxylic acid | ChEBI | 5-Carbohydroxy-1-pentanal | ChEBI | 5-Formylvaleric acid | ChEBI | 6-Hydroxy caproic acid | ChEBI | Adipic acid monoaldehyde | ChEBI | Adipic acid semialdehyde | ChEBI | Adipic monoaldehyde | ChEBI | Adipic semialdehyde | ChEBI | Hexan-1-one-6-carboxylate | Kegg | 6-Oxohexanoate | Kegg | 6-Oxohexanoic acid | Kegg | 1-Hexanal-6-carboxylate | Generator | 5-Formylvalerate | Generator | 6-Hydroxy caproate | Generator | Adipate monoaldehyde | Generator | Hexan-1-one-6-carboxylic acid | Generator | Adipate semialdehyde | Generator |
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Chemical Formula | C6H10O3 |
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Average Molecular Weight | 130.1418 |
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Monoisotopic Molecular Weight | 130.062994186 |
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IUPAC Name | 6-oxohexanoic acid |
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Traditional Name | 6-oxohexanoic acid |
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CAS Registry Number | 928-81-4 |
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SMILES | OC(=O)CCCCC=O |
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InChI Identifier | InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9) |
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InChI Key | PNPPVRALIYXJBW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Straight chain fatty acid
- Alpha-hydrogen aldehyde
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | 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 | 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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Adipate semialdehyde,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC=O | 1279.0 | Semi standard non polar | 33892256 | Adipate semialdehyde,1TMS,isomer #2 | C[Si](C)(C)OC=CCCCC(=O)O | 1400.7 | Semi standard non polar | 33892256 | Adipate semialdehyde,2TMS,isomer #1 | C[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C | 1465.9 | Semi standard non polar | 33892256 | Adipate semialdehyde,2TMS,isomer #1 | C[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C | 1439.5 | Standard non polar | 33892256 | Adipate semialdehyde,2TMS,isomer #1 | C[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C | 1528.5 | Standard polar | 33892256 | Adipate semialdehyde,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC=O | 1519.2 | Semi standard non polar | 33892256 | Adipate semialdehyde,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O | 1652.8 | Semi standard non polar | 33892256 | Adipate semialdehyde,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C(C)(C)C | 1882.5 | Semi standard non polar | 33892256 | Adipate semialdehyde,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C(C)(C)C | 1878.1 | Standard non polar | 33892256 | Adipate semialdehyde,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCCC(=O)O[Si](C)(C)C(C)(C)C | 1789.0 | 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 - Adipate semialdehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aru-9100000000-2e4ea40055a35c1a39c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Adipate semialdehyde GC-MS (1 TMS) - 70eV, Positive | splash10-0076-9600000000-f6045459ae7ea2c05e1a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Adipate semialdehyde GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Adipate semialdehyde 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 - Adipate semialdehyde 10V, Positive-QTOF | splash10-03di-2900000000-e4846c918bd86e8ad81d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Positive-QTOF | splash10-03dr-9500000000-96dbf4ca779b71f9a84b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Positive-QTOF | splash10-0006-9000000000-4c6838822f8b78f24b69 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 10V, Negative-QTOF | splash10-004i-1900000000-42b217c60c3cfe90285b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Negative-QTOF | splash10-01t9-4900000000-ee529e88593da368017e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Negative-QTOF | splash10-0006-9000000000-675d5ad3419d73c75c55 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 10V, Positive-QTOF | splash10-01p9-9200000000-2041a85784934bc9906d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Positive-QTOF | splash10-05mo-9000000000-65b8e816b104e8e2ba34 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Positive-QTOF | splash10-0006-9000000000-3b3a65665b8b5df242d2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 10V, Negative-QTOF | splash10-01t9-1900000000-1177328a289f7bb58819 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 20V, Negative-QTOF | splash10-03el-9600000000-b4261ddef35b4c94899e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipate semialdehyde 40V, Negative-QTOF | splash10-0006-9000000000-c0aee2e627df9f8d2be4 | 2021-09-22 | 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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