Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-07 19:02:29 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240442 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide |
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Description | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide. |
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Structure | [H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1 |
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Synonyms | Value | Source |
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(2R,4R,6R)-3,4,5-Trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylate | HMDB |
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Chemical Formula | C14H15NO10 |
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Average Molecular Weight | 357.271 |
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Monoisotopic Molecular Weight | 357.069595687 |
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IUPAC Name | (2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid |
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Traditional Name | (2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O |
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InChI Identifier | InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1 |
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InChI Key | CKVNYXWAZIGXDC-CPFHXUIISA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. |
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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 | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glucuronides |
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Alternative Parents | |
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Substituents | - O-glucuronide
- 1-o-glucuronide
- O-glycosyl compound
- Glycosyl compound
- Benzoxazinone
- Benzoxazine
- Benzomorpholine
- Beta-hydroxy acid
- Benzenoid
- Pyran
- Oxazinane
- Oxane
- Monosaccharide
- Hydroxy acid
- Secondary alcohol
- Hydroxamic acid
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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 | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 176.273 | 30932474 | DeepCCS | [M-H]- | 174.378 | 30932474 | DeepCCS | [M-2H]- | 207.619 | 30932474 | DeepCCS | [M+Na]+ | 182.046 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O | 2969.6 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #2 | C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O | 2989.1 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #3 | C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C1O | 2977.9 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TMS,isomer #4 | C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O | 2986.6 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O)C1O | 2921.8 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C)C1O | 2924.5 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O[Si](C)(C)C | 2937.7 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #4 | C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O | 2962.9 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O | 2961.2 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C | 2963.0 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O | 2900.5 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C | 2916.4 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C | 2912.0 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2952.8 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C | 2905.2 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O | 3239.2 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O | 3256.3 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C1O | 3242.9 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O | 3253.6 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O | 3405.8 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O | 3396.6 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C | 3419.4 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@H]1C(=O)O | 3421.2 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O | 3441.9 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C | 3423.5 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O | 3560.4 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C | 3589.1 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3564.7 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1[C@@H](OC2OC3=CC=CC=C3N(O)C2=O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3581.2 | Semi standard non polar | 33892256 | 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2OC3=CC=CC=C3N(O)C2=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3709.4 | 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 - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 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 - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 10V, Positive-QTOF | splash10-0006-0009000000-4f167ac6c2bf4185a40a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 20V, Positive-QTOF | splash10-03di-0900000000-395d2e392dff7079c880 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 40V, Positive-QTOF | splash10-05cr-1900000000-c9f33878291926018afb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 10V, Negative-QTOF | splash10-0a4i-0219000000-248989999251477fc129 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 20V, Negative-QTOF | splash10-08pi-0912000000-e5257da07cdb21d0a121 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide 40V, Negative-QTOF | splash10-0229-4900000000-2e13b7d0c05d4c53fb58 | 2021-09-22 | 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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