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 02:58:55 UTC |
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Update Date | 2021-09-23 02:58:55 UTC |
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HMDB ID | HMDB0301843 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dimboa glucoside |
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Description | Dimboa glucoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Dimboa glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Dimboa glucoside can be found in common wheat and corn, which makes dimboa glucoside a potential biomarker for the consumption of these food products. |
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Structure | COC1=CC=C2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2=C1 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one | ChEBI | DIMBOA beta-D-glucoside | ChEBI | DIMBOA glucoside | ChEBI | (2R)-2-b-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one | Generator | (2R)-2-Β-D-glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one | Generator | DIMBOA b-D-glucoside | Generator | DIMBOA β-D-glucoside | Generator |
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Chemical Formula | C15H19NO10 |
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Average Molecular Weight | 373.3121 |
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Monoisotopic Molecular Weight | 373.100895833 |
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IUPAC Name | (2R)-4-hydroxy-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 | dimboa β-D-glucoside |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2=C1 |
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InChI Identifier | InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 |
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InChI Key | WTGXAWKVZMQEDA-XFWGRBSCSA-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
- Monosaccharide
- Oxane
- Oxazinane
- Benzenoid
- Secondary alcohol
- Hydroxamic acid
- Oxacycle
- Polyol
- Azacycle
- Organoheterocyclic compound
- Acetal
- Ether
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Organopnictogen compound
- Alcohol
- Organonitrogen compound
- Primary alcohol
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | |
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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 IndicesNot Available |
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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 - Dimboa glucoside 10V, Positive-QTOF | splash10-03di-0696000000-3bb559699e0fe6824490 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 20V, Positive-QTOF | splash10-03di-2893000000-a400569db2c68db0f07b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 40V, Positive-QTOF | splash10-0a4j-4910000000-dfa5f0475a55e7e60411 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 10V, Negative-QTOF | splash10-03k9-2679000000-9c48d0bf15dda702dd9b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 20V, Negative-QTOF | splash10-03dl-3943000000-bd70009b2f2b1f6c68ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 40V, Negative-QTOF | splash10-0a4r-9700000000-78221a3de016ab112b5f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 10V, Positive-QTOF | splash10-00di-0119000000-4759dfbbaac50bab25b6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 20V, Positive-QTOF | splash10-0006-0921000000-4247ebe41cf6158e2cf8 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 40V, Positive-QTOF | splash10-0w29-1940000000-c0eaf49208c95a36f5fb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 10V, Negative-QTOF | splash10-00di-0319000000-3b0e15342b3ed3f91352 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 20V, Negative-QTOF | splash10-0006-1921000000-8479c105631d323aa6f6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimboa glucoside 40V, Negative-QTOF | splash10-0udi-2912000000-43c5f81a35fa67a5ebb8 | 2021-10-21 | Wishart Lab | View Spectrum |
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