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 18:48:33 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034034 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bikojic acid |
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Description | Bikojic acid, also known as bgy-F compound or bikojate, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Bikojic acid has been detected, but not quantified in, fats and oils. This could make bikojic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bikojic acid. |
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Structure | OCC1=CC(=O)C(O)=C(O1)C1=C(O)C(=O)C=C(CO)O1 InChI=1S/C12H10O8/c13-3-5-1-7(15)9(17)11(19-5)12-10(18)8(16)2-6(4-14)20-12/h1-2,13-14,17-18H,3-4H2 |
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Synonyms | Value | Source |
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Bikojate | Generator | BGY-F compound | MeSH | BGY-F | MeSH | 6,6'-Bis(5-hydroxy-2-hydroxymethyl-4H-pyran-4-one) | HMDB |
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Chemical Formula | C12H10O8 |
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Average Molecular Weight | 282.203 |
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Monoisotopic Molecular Weight | 282.037567296 |
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IUPAC Name | 3-hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-6-(hydroxymethyl)-4H-pyran-4-one |
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Traditional Name | 3-hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-6-(hydroxymethyl)pyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | OCC1=CC(=O)C(O)=C(O1)C1=C(O)C(=O)C=C(CO)O1 |
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InChI Identifier | InChI=1S/C12H10O8/c13-3-5-1-7(15)9(17)11(19-5)12-10(18)8(16)2-6(4-14)20-12/h1-2,13-14,17-18H,3-4H2 |
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InChI Key | SBAWSKBDCSMRPE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Pyranones and derivatives |
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Alternative Parents | |
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Substituents | - Pyranone
- Heteroaromatic compound
- Cyclic ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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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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Bikojic acid,1TMS,isomer #1 | C[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O)C(=O)C=C(CO)O2)O1 | 2706.6 | Semi standard non polar | 33892256 | Bikojic acid,1TMS,isomer #2 | C[Si](C)(C)OC1=C(C2=C(O)C(=O)C=C(CO)O2)OC(CO)=CC1=O | 2642.6 | Semi standard non polar | 33892256 | Bikojic acid,2TMS,isomer #1 | C[Si](C)(C)OCC1=CC(=O)C(O[Si](C)(C)C)=C(C2=C(O)C(=O)C=C(CO)O2)O1 | 2649.0 | Semi standard non polar | 33892256 | Bikojic acid,2TMS,isomer #2 | C[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O)C(=O)C=C(CO[Si](C)(C)C)O2)O1 | 2706.1 | Semi standard non polar | 33892256 | Bikojic acid,2TMS,isomer #3 | C[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O[Si](C)(C)C)C(=O)C=C(CO)O2)O1 | 2641.8 | Semi standard non polar | 33892256 | Bikojic acid,2TMS,isomer #4 | C[Si](C)(C)OC1=C(C2=C(O[Si](C)(C)C)C(=O)C=C(CO)O2)OC(CO)=CC1=O | 2600.6 | Semi standard non polar | 33892256 | Bikojic acid,3TMS,isomer #1 | C[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O[Si](C)(C)C)C(=O)C=C(CO[Si](C)(C)C)O2)O1 | 2644.2 | Semi standard non polar | 33892256 | Bikojic acid,3TMS,isomer #2 | C[Si](C)(C)OCC1=CC(=O)C(O[Si](C)(C)C)=C(C2=C(O[Si](C)(C)C)C(=O)C=C(CO)O2)O1 | 2593.5 | Semi standard non polar | 33892256 | Bikojic acid,4TMS,isomer #1 | C[Si](C)(C)OCC1=CC(=O)C(O[Si](C)(C)C)=C(C2=C(O[Si](C)(C)C)C(=O)C=C(CO[Si](C)(C)C)O2)O1 | 2650.5 | Semi standard non polar | 33892256 | Bikojic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O)C(=O)C=C(CO)O2)O1 | 2986.7 | Semi standard non polar | 33892256 | Bikojic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(C2=C(O)C(=O)C=C(CO)O2)OC(CO)=CC1=O | 2939.1 | Semi standard non polar | 33892256 | Bikojic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=C(O)C(=O)C=C(CO)O2)O1 | 3159.7 | Semi standard non polar | 33892256 | Bikojic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O)C(=O)C=C(CO[Si](C)(C)C(C)(C)C)O2)O1 | 3205.9 | Semi standard non polar | 33892256 | Bikojic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(CO)O2)O1 | 3158.8 | Semi standard non polar | 33892256 | Bikojic acid,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(CO)O2)OC(CO)=CC1=O | 3120.1 | Semi standard non polar | 33892256 | Bikojic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O)=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(CO[Si](C)(C)C(C)(C)C)O2)O1 | 3378.9 | Semi standard non polar | 33892256 | Bikojic acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(CO)O2)O1 | 3350.9 | Semi standard non polar | 33892256 | Bikojic acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(CO[Si](C)(C)C(C)(C)C)O2)O1 | 3540.5 | 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 - Bikojic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0w29-2190000000-45a407fb847579601b2a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bikojic acid GC-MS (4 TMS) - 70eV, Positive | splash10-0a4i-6000390000-574f14a3625962f688ec | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bikojic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bikojic 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 - Bikojic acid 10V, Positive-QTOF | splash10-001i-0090000000-231d9e5d2a0de5546269 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 20V, Positive-QTOF | splash10-00lr-0290000000-c2bd3776c461789ea17a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 40V, Positive-QTOF | splash10-052e-9730000000-98611cf1b301e12c2f62 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 10V, Negative-QTOF | splash10-001i-0590000000-41cd563447b5210e759a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 20V, Negative-QTOF | splash10-0f6x-5590000000-daa9ae3c17ea6b6847d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 40V, Negative-QTOF | splash10-059x-9100000000-029b512c04c04673fe3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 10V, Positive-QTOF | splash10-00lr-0090000000-e4e9a07351fe0d42e995 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 20V, Positive-QTOF | splash10-000i-0290000000-29fadd54085b1ffad920 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 40V, Positive-QTOF | splash10-05fr-2890000000-667910f92241aa1008dd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 10V, Negative-QTOF | splash10-001i-0090000000-f93d2f26ed6dd718ec66 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 20V, Negative-QTOF | splash10-0gx0-0290000000-2ed13b21194b709e2d41 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bikojic acid 40V, Negative-QTOF | splash10-0knc-8890000000-4452c8ef3090a02feb83 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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