Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:09:45 UTC |
---|
Update date | 2019-11-26 03:05:12 UTC |
---|
Primary ID | FDB011662 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 2'-Hydroxy-4,4',6'-trimethoxychalcone |
---|
Description | 2'-Hydroxy-4,4',6'-trimethoxychalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. 2'-Hydroxy-4,4',6'-trimethoxychalcone has been detected, but not quantified in, beverages. This could make 2'-hydroxy-4,4',6'-trimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-4,4',6'-trimethoxychalcone. |
---|
CAS Number | 3420-72-2 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C18H18O5 |
---|
IUPAC name | (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one |
---|
InChI Identifier | InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+ |
---|
InChI Key | CGIBCVBDFUTMPT-RMKNXTFCSA-N |
---|
Isomeric SMILES | COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1 |
---|
Average Molecular Weight | 314.3325 |
---|
Monoisotopic Molecular Weight | 314.115423686 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Linear 1,3-diarylpropanoids |
---|
Sub Class | Chalcones and dihydrochalcones |
---|
Direct Parent | 2'-Hydroxychalcones |
---|
Alternative Parents | |
---|
Substituents | - 2'-hydroxychalcone
- Cinnamylphenol
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Anisole
- Benzoyl
- Aryl ketone
- Phenoxy compound
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Ether
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
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 | 2'-Hydroxy-4,4',6'-trimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001j-0791000000-36d26dfc21baff959b25 | Spectrum | Predicted GC-MS | 2'-Hydroxy-4,4',6'-trimethoxychalcone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2119000000-6924e8dd18a7cbaea85e | Spectrum | Predicted GC-MS | 2'-Hydroxy-4,4',6'-trimethoxychalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Hydroxy-4,4',6'-trimethoxychalcone, 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 | splash10-014i-0249000000-3a6ad18de01cfc525c4b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-0964000000-f8bc4a2a10c93ca1090a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-1930000000-0a276417e27cc66302d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0419000000-970b59b524ea20773236 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w2a-1952000000-94e2c511b9ad49fef566 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066s-4960000000-124173f492c21773a21c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0109000000-d027dfb1b5663804b240 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0292-0793000000-84ac8fbf79d54869dd32 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2930000000-719091c0400f1bb115e8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0109000000-387ba3627ec49d12943b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0901000000-f03c7cdeaef12afadc23 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1900000000-56551ad8f4aa1c53d2e2 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 4511445 |
---|
ChEMBL ID | CHEMBL243829 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 5355469 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB33586 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BHR20-S:GXS41-P |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00036493 |
---|
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 | |
---|