Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:45:00 UTC |
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Update Date | 2021-09-26 22:54:18 UTC |
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HMDB ID | HMDB0245694 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-O,6-O-Benzylidene-alpha-D-glucopyranose |
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Description | 4,6-Benzylidene-D-glucose, also known as benzylidene glucopyranose, belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. 4,6-Benzylidene-D-glucose has been detected, but not quantified in, figs (Ficus carica). This could make 4,6-benzylidene-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,6-Benzylidene-D-glucose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-o,6-o-benzylidene-alpha-d-glucopyranose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-O,6-O-Benzylidene-alpha-D-glucopyranose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1OC2COC(OC2C(O)C1O)C1=CC=CC=C1 InChI=1S/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2 |
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Synonyms | Value | Source |
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Benzylidene glucopyranose | MeSH | Benzylidene glucose | MeSH |
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Chemical Formula | C13H16O6 |
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Average Molecular Weight | 268.2625 |
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Monoisotopic Molecular Weight | 268.094688244 |
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IUPAC Name | 2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol |
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Traditional Name | 2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol |
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CAS Registry Number | Not Available |
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SMILES | OC1OC2COC(OC2C(O)C1O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2 |
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InChI Key | FOLRUCXBTYDAQK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyranodioxins |
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Sub Class | Not Available |
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Direct Parent | Pyranodioxins |
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Alternative Parents | |
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Substituents | - Pyranodioxin
- Meta-dioxane
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- 1,2-diol
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Polyol
- Acetal
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatized |
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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 - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zgr-2890000000-0e374ec0cff7d0f59360 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 10V, Positive-QTOF | splash10-014i-1290000000-a77fa3cbb7ba34396941 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 20V, Positive-QTOF | splash10-0hka-0920000000-ea9aad27f89ee436fcec | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 40V, Positive-QTOF | splash10-0006-9200000000-ddd7a7bcb9c89c444ad2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 10V, Negative-QTOF | splash10-014i-1790000000-11262f83042cb466a21b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 20V, Negative-QTOF | splash10-08fu-3910000000-e402c0a40543b6ac78fa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 40V, Negative-QTOF | splash10-0a4i-5900000000-297135de5d90b9950b5f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 10V, Positive-QTOF | splash10-014i-0090000000-894c47a2960853171a7d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 20V, Positive-QTOF | splash10-016u-0390000000-0e5c4f5f3aaa9c4e34a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 40V, Positive-QTOF | splash10-00kf-9820000000-608d4cde27194267d278 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 10V, Negative-QTOF | splash10-014i-0090000000-3da515d4f1f3d3226d84 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 20V, Negative-QTOF | splash10-004i-2940000000-5d0b91531dff98a1b712 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-O,6-O-Benzylidene-alpha-D-glucopyranose 40V, Negative-QTOF | splash10-056r-9720000000-84246a29d98b79d60b16 | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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