Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 23:20:12 UTC |
---|
Update Date | 2023-02-21 17:26:20 UTC |
---|
HMDB ID | HMDB0038054 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one |
---|
Description | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make (R)-2,7-dihydroxy-2H-1,4-benzoxazin-3(4H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one. |
---|
Structure | OC1OC2=C(NC1=O)C=CC(O)=C2 InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C8H7NO4 |
---|
Average Molecular Weight | 181.1455 |
---|
Monoisotopic Molecular Weight | 181.037507717 |
---|
IUPAC Name | 2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one |
---|
Traditional Name | 2,7-dihydroxy-2,4-dihydro-1,4-benzoxazin-3-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1OC2=C(NC1=O)C=CC(O)=C2 |
---|
InChI Identifier | InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11) |
---|
InChI Key | HDRDOKTYPONKPM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzoxazines |
---|
Sub Class | Benzoxazinones |
---|
Direct Parent | Benzoxazinones |
---|
Alternative Parents | |
---|
Substituents | - Benzoxazinone
- Benzomorpholine
- 1-hydroxy-2-unsubstituted benzenoid
- Oxazinane
- Benzenoid
- Carboxamide group
- Hemiacetal
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TMS,isomer #1 | C[Si](C)(C)OC1OC2=CC(O)=CC=C2NC1=O | 1939.3 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2NC(=O)C(O)OC2=C1 | 2044.8 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TMS,isomer #3 | C[Si](C)(C)N1C(=O)C(O)OC2=CC(O)=CC=C21 | 1877.9 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2NC(=O)C(O[Si](C)(C)C)OC2=C1 | 2030.1 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TMS,isomer #2 | C[Si](C)(C)OC1OC2=CC(O)=CC=C2N([Si](C)(C)C)C1=O | 1831.7 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C(=C1)OC(O)C(=O)N2[Si](C)(C)C | 1919.9 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C | 1932.5 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C | 1997.1 | Standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1OC2=CC(O)=CC=C2NC1=O | 2205.6 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(O)OC2=C1 | 2294.7 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(=O)C(O)OC2=CC(O)=CC=C21 | 2137.4 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(O[Si](C)(C)C(C)(C)C)OC2=C1 | 2502.9 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1OC2=CC(O)=CC=C2N([Si](C)(C)C(C)(C)C)C1=O | 2335.9 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(O)C(=O)N2[Si](C)(C)C(C)(C)C | 2411.8 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 2627.3 | Semi standard non polar | 33892256 | (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 2693.5 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-0900000000-c8440108e80de6047fac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one GC-MS (2 TMS) - 70eV, Positive | splash10-00di-6593000000-f11f67ce7c5be0234307 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Positive-QTOF | splash10-001i-0900000000-076b3ad046604af0ac76 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Positive-QTOF | splash10-0zgi-2900000000-f7a8a33c02dc70f454e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Positive-QTOF | splash10-0bt9-7900000000-b3a43f5ed88998cff58d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Negative-QTOF | splash10-001i-0900000000-eb7dda54bb708cd09f53 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Negative-QTOF | splash10-001i-0900000000-30c117a9d1246c2a7540 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Negative-QTOF | splash10-0006-9400000000-fb35001baccdf0907391 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Negative-QTOF | splash10-001i-0900000000-4118c8c70f87af56352e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Negative-QTOF | splash10-0089-0900000000-560f09e210e8dca9dd83 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Negative-QTOF | splash10-00xu-8900000000-8583394d4958cf014047 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Positive-QTOF | splash10-001i-0900000000-c6abe9f66b3c0319a6c2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Positive-QTOF | splash10-001i-0900000000-c496184642eaae1e276b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Positive-QTOF | splash10-0a59-7900000000-0d9b2865cdfe0bd11dda | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
|
---|