Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:46:54 UTC |
---|
Update Date | 2022-03-07 02:53:11 UTC |
---|
HMDB ID | HMDB0031969 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one |
---|
Description | 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one, also known as 3-hydroxy-2-(4-methylbenzoyl)chromone, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a significant number of articles have been published on 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one. |
---|
Structure | CC1=CC=C(C=C1)C(=O)C1=C(O)C(=O)C2=CC=CC=C2O1 InChI=1S/C17H12O4/c1-10-6-8-11(9-7-10)14(18)17-16(20)15(19)12-4-2-3-5-13(12)21-17/h2-9,20H,1H3 |
---|
Synonyms | Value | Source |
---|
3-Hydroxy-2-(4-methylbenzoyl)chromone | HMDB |
|
---|
Chemical Formula | C17H12O4 |
---|
Average Molecular Weight | 280.2748 |
---|
Monoisotopic Molecular Weight | 280.073558872 |
---|
IUPAC Name | 3-hydroxy-2-(4-methylbenzoyl)-4H-chromen-4-one |
---|
Traditional Name | 3-hydroxy-2-(4-methylbenzoyl)chromen-4-one |
---|
CAS Registry Number | 173866-78-9 |
---|
SMILES | CC1=CC=C(C=C1)C(=O)C1=C(O)C(=O)C2=CC=CC=C2O1 |
---|
InChI Identifier | InChI=1S/C17H12O4/c1-10-6-8-11(9-7-10)14(18)17-16(20)15(19)12-4-2-3-5-13(12)21-17/h2-9,20H,1H3 |
---|
InChI Key | IZGJHVUQSWAPEG-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Aryl-phenylketones |
---|
Alternative Parents | |
---|
Substituents | - Aryl-phenylketone
- Chromone
- Benzopyran
- 1-benzopyran
- Benzoyl
- Toluene
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
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 IndicesUnderivatizedDerivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-3930000000-01ceadd069fcffd7f633 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one GC-MS (1 TMS) - 70eV, Positive | splash10-0600-4924000000-c1ff2c6a5612c8c76644 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-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 - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 10V, Positive-QTOF | splash10-001i-0290000000-f0d78ac95772e595c335 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 20V, Positive-QTOF | splash10-0159-1970000000-0e26dc2d5f9303619b93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 40V, Positive-QTOF | splash10-01bc-9800000000-5d0457d5011e794d9c1c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 10V, Negative-QTOF | splash10-004i-0190000000-c19c2501e3b81841cb0f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 20V, Negative-QTOF | splash10-01tc-4890000000-6fec9750a7b46978a161 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 40V, Negative-QTOF | splash10-014l-4900000000-ef6bf7b23ce6b605cec5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 10V, Negative-QTOF | splash10-004i-0090000000-e7bff69121635cb2fca7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 20V, Negative-QTOF | splash10-004i-0190000000-29d60189cf78cb4411b4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 40V, Negative-QTOF | splash10-0006-8900000000-1d8f0919df37ed0cba29 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 10V, Positive-QTOF | splash10-001i-0390000000-31a8bf0648700de84613 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 20V, Positive-QTOF | splash10-001i-0390000000-ff119f019d680f9a7445 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one 40V, Positive-QTOF | splash10-016u-9510000000-d33109ef14ae06212776 | 2021-09-23 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB008661 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 30776927 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 137185905 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 174665 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|