Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:10:03 UTC |
---|
Update date | 2019-11-26 03:06:24 UTC |
---|
Primary ID | FDB012211 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 7-Hydroxy-2-methylisoflavone |
---|
Description | 7-Hydroxy-2-methylisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 7-hydroxy-2-methylisoflavone is considered to be a flavonoid. 7-Hydroxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as red tea, black tea, green tea, herbs and spices, and herbal tea. This could make 7-hydroxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2-methylisoflavone. |
---|
CAS Number | 2859-88-3 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C16H12O3 |
---|
IUPAC name | 7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one |
---|
InChI Identifier | InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 |
---|
InChI Key | BBCDTCKKROIGAB-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1 |
---|
Average Molecular Weight | 252.2647 |
---|
Monoisotopic Molecular Weight | 252.07864425 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Isoflav-2-enes |
---|
Direct Parent | Isoflavones |
---|
Alternative Parents | |
---|
Substituents | - Hydroxyisoflavonoid
- Isoflavone
- Chromone
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 7-Hydroxy-2-methylisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uki-0290000000-4eb26d24aca0250a1563 | Spectrum | Predicted GC-MS | 7-Hydroxy-2-methylisoflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-4396000000-e3706b4b4bf685b5b3d2 | Spectrum | Predicted GC-MS | 7-Hydroxy-2-methylisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-2-methylisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-6cc9c03d10d9e05773a9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-93e0debb96bc6b7166d5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-3970000000-b73cef2c24642d4d5647 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-9b22a0fedc6a830f4b0b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-348fdfdb29e4084fc1a2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0670-4940000000-5b49db4a7162cdd8dd3d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-8d91e33e4298322ba53d | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-2ff4ff18f1e08338b090 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ko-6910000000-91a595f34824e0b31ddd | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-aedd17caff57899b7eff | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-aedd17caff57899b7eff | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07ie-0950000000-051563aba2bf4352ef98 | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 4529060 |
---|
ChEMBL ID | CHEMBL489340 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 5380976 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB33979 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | HFD26-G:HFD26-G |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00009379 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|