Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 23:05:36 UTC |
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Update Date | 2021-09-23 23:05:40 UTC |
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HMDB ID | HMDB0303072 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside |
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Description | 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside can be found in corn, which makes 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside a potential biomarker for the consumption of this food product. |
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Structure | COC1=CC2=C(NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(Cl)=C1 InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1 |
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Synonyms | Value | Source |
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5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one b-D-glucopyranoside | Generator | 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one β-D-glucopyranoside | Generator |
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Chemical Formula | C15H18ClNO9 |
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Average Molecular Weight | 391.758 |
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Monoisotopic Molecular Weight | 391.067008886 |
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IUPAC Name | 5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one |
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Traditional Name | 5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(Cl)=C1 |
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InChI Identifier | InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1 |
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InChI Key | KBVVPFFIPFKXPL-BOBQXRSHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a 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-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Benzoxazinone
- O-glycosyl compound
- Benzomorpholine
- Benzoxazine
- Anisole
- Alkyl aryl ether
- Benzenoid
- Aryl chloride
- Aryl halide
- Monosaccharide
- Oxane
- Oxazinane
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Lactam
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Ether
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Organopnictogen compound
- Primary alcohol
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- 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 SectionsPredicted Kovats Retention IndicesDerivatized |
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| 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-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Positive-QTOF | splash10-001i-0495000000-ea07fbdda018c25c40a6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Positive-QTOF | splash10-001i-1492000000-7630a79066b0aef7fb41 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Positive-QTOF | splash10-01pk-5980000000-1fd7263ab33d3c4fac41 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Negative-QTOF | splash10-0037-1966000000-9b9e7158625db0e5c1ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Negative-QTOF | splash10-020r-3973000000-b7a543e93c93d1501b0c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Negative-QTOF | splash10-0006-9500000000-2acc3baaf9c092db3857 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Positive-QTOF | splash10-001i-0091000000-bc89afb283b6bc5e7d68 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Positive-QTOF | splash10-001i-0090000000-f370ce3be1bd39e3523e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Positive-QTOF | splash10-01z9-1490000000-f72f6e7cede92220093a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 10V, Negative-QTOF | splash10-0006-0149000000-6a8102fe28d14410c202 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 20V, Negative-QTOF | splash10-06rt-5972000000-f3ce4fa86e64f6502a0d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside 40V, Negative-QTOF | splash10-001i-9130000000-1e56de492cf3f9c7ee73 | 2021-10-21 | Wishart Lab | View Spectrum |
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