Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-02-26 19:04:11 UTC |
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Update Date | 2023-02-21 17:29:24 UTC |
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HMDB ID | HMDB0059784 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Hydroxy-2-furoic acid |
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Description | 5-Hydroxy-2-furoic acid belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 5-Hydroxy-2-furoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8) |
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Synonyms | Value | Source |
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5-Hydroxy-2-furoate | Generator | 5-Hydroxyfuran-2-carboxylate | Generator |
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Chemical Formula | C5H4O4 |
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Average Molecular Weight | 128.0829 |
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Monoisotopic Molecular Weight | 128.010958616 |
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IUPAC Name | 5-hydroxyfuran-2-carboxylic acid |
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Traditional Name | 5-hydroxyfuran-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC=C(O)O1 |
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InChI Identifier | InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8) |
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InChI Key | JVUTYZQGCHCOPB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furans |
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Sub Class | Furoic acid and derivatives |
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Direct Parent | Furoic acids |
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Alternative Parents | |
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Substituents | - Furoic acid
- Heteroaromatic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-Hydroxy-2-furoic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(O)O1 | 1426.4 | Semi standard non polar | 33892256 | 5-Hydroxy-2-furoic acid,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C(=O)O)O1 | 1401.2 | Semi standard non polar | 33892256 | 5-Hydroxy-2-furoic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)O1 | 1444.7 | Semi standard non polar | 33892256 | 5-Hydroxy-2-furoic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)O1 | 1684.4 | Semi standard non polar | 33892256 | 5-Hydroxy-2-furoic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)O1 | 1638.7 | Semi standard non polar | 33892256 | 5-Hydroxy-2-furoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)O1 | 1900.1 | Semi 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 - 5-Hydroxy-2-furoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a7i-9400000000-532368f1ce4f7d5b0ada | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-furoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-05gi-5920000000-536bcb36dc081d2d415a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-furoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-furoic acid 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 - 5-Hydroxy-2-furoic acid 10V, Positive-QTOF | splash10-01t9-0900000000-e57558143c6d8752b910 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Positive-QTOF | splash10-03fr-1900000000-7e490b3d813fef5ba1bc | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Positive-QTOF | splash10-03xu-9400000000-9d717bac4fcf903654b7 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 10V, Negative-QTOF | splash10-004i-2900000000-fe3ca1e7921dc8609f23 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Negative-QTOF | splash10-001i-9400000000-d9d952fa4a8e332f1680 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Negative-QTOF | splash10-014r-9000000000-b59e0a3af5d659ccf57e | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 10V, Positive-QTOF | splash10-004r-6900000000-db31af58688c6126dc55 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Positive-QTOF | splash10-000i-9200000000-2e991c0f93486e2b4ffb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Positive-QTOF | splash10-052r-9000000000-41441f06c50685470a29 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 10V, Negative-QTOF | splash10-001i-9200000000-5b62eb9f3d71c5472fde | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Negative-QTOF | splash10-00li-9000000000-8a4604ab3a95b81dc83a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Negative-QTOF | splash10-0ldi-9000000000-00c8ad40762b5b0e6c59 | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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General References | - Castrillo JI, Zeef LA, Hoyle DC, Zhang N, Hayes A, Gardner DC, Cornell MJ, Petty J, Hakes L, Wardleworth L, Rash B, Brown M, Dunn WB, Broadhurst D, O'Donoghue K, Hester SS, Dunkley TP, Hart SR, Swainston N, Li P, Gaskell SJ, Paton NW, Lilley KS, Kell DB, Oliver SG: Growth control of the eukaryote cell: a systems biology study in yeast. J Biol. 2007;6(2):4. doi: 10.1186/jbiol54. [PubMed:17439666 ]
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