Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2006-08-13 10:10:05 UTC |
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Update Date | 2023-02-21 17:16:52 UTC |
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HMDB ID | HMDB0004062 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gentisate aldehyde |
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Description | Gentisate aldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Gentisate aldehyde exists in all living organisms, ranging from bacteria to humans. Gentisate aldehyde has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make gentisate aldehyde a potential biomarker for the consumption of these foods. Gentisate aldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Gentisate aldehyde. |
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Structure | InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H |
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Synonyms | Value | Source |
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Gentisaldehyde | ChEBI | 2,5-Dihydroxybenzaldehyde | Kegg | Gentisic acid aldehyde | Generator | 2,5-Dihydroxybenzaldehyde polymer | HMDB | Gentisate aldehyde | ChEBI |
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Chemical Formula | C7H6O3 |
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Average Molecular Weight | 138.1207 |
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Monoisotopic Molecular Weight | 138.031694058 |
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IUPAC Name | 2,5-dihydroxybenzaldehyde |
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Traditional Name | 2,5-dihydroxybenzaldehyde |
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CAS Registry Number | 1194-98-5 |
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SMILES | OC1=CC(C=O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H |
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InChI Key | CLFRCXCBWIQVRN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Hydroxybenzaldehydes |
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Alternative Parents | |
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Substituents | - Hydroxybenzaldehyde
- Hydroquinone
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 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 | |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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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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Gentisate aldehyde,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O)C(C=O)=C1 | 1545.1 | Semi standard non polar | 33892256 | Gentisate aldehyde,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(O)C=C1C=O | 1600.0 | Semi standard non polar | 33892256 | Gentisate aldehyde,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C=O)=C1 | 1653.6 | Semi standard non polar | 33892256 | Gentisate aldehyde,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C=O)=C1 | 1797.2 | Semi standard non polar | 33892256 | Gentisate aldehyde,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C=O | 1869.3 | Semi standard non polar | 33892256 | Gentisate aldehyde,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1 | 2140.2 | Semi standard non 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 - Gentisate aldehyde GC-MS (1 MEOX; 2 TMS) | splash10-00kp-5960000000-bec903f315e1845244d7 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Gentisate aldehyde GC-MS (Non-derivatized) | splash10-00kp-5960000000-bec903f315e1845244d7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Gentisate aldehyde GC-EI-TOF (Non-derivatized) | splash10-000f-3950000000-8e919d9041c538560134 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gentisate aldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-1900000000-0b145e1b76109b0e3eb4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gentisate aldehyde GC-MS (2 TMS) - 70eV, Positive | splash10-00xr-7590000000-455567d8dfbc7e3dba5e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gentisate aldehyde 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Gentisate aldehyde 35V, Negative-QTOF | splash10-0a4i-0900000000-90662d0618d9cce00024 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Positive-QTOF | splash10-000i-0900000000-af21f8eeeeadcc46cbfc | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Positive-QTOF | splash10-000i-0900000000-04c4fa8144677146316e | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Positive-QTOF | splash10-0a6r-9400000000-d411348adc0ce1a20115 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Negative-QTOF | splash10-000i-0900000000-62156de1635566675d5d | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Negative-QTOF | splash10-000i-0900000000-b2aa10703171a591e141 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Negative-QTOF | splash10-0pvr-9500000000-27265e763c9f32220d26 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Positive-QTOF | splash10-03di-0900000000-612dd269992a41de38f0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Positive-QTOF | splash10-06zc-9700000000-c89dd3c5369bbd736622 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Positive-QTOF | splash10-052o-9000000000-2cecf007249aad42befc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 10V, Negative-QTOF | splash10-052r-0900000000-cdee32ee754a5d861e5e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 20V, Negative-QTOF | splash10-0a4i-1900000000-e6e58f0193f4c0b3eadd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gentisate aldehyde 40V, Negative-QTOF | splash10-0pxu-9000000000-b730150e2cac64de8372 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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