Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:15 UTC |
---|
Update date | 2019-11-26 03:19:25 UTC |
---|
Primary ID | FDB020776 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate |
---|
Description | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate has been detected, but not quantified in, pulses. This could make methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate. |
---|
CAS Number | 151228-01-2 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C18H16O6 |
---|
IUPAC name | methyl 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylate |
---|
InChI Identifier | InChI=1S/C18H16O6/c1-21-11-5-7-12-15(9-11)24-17(16(12)18(20)23-3)13-6-4-10(19)8-14(13)22-2/h4-9,19H,1-3H3 |
---|
InChI Key | FFAIKFRIUGUDRP-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC(=O)C1=C(OC2=C1C=CC(OC)=C2)C1=C(OC)C=C(O)C=C1 |
---|
Average Molecular Weight | 328.316 |
---|
Monoisotopic Molecular Weight | 328.094688244 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | 2-arylbenzofuran flavonoids |
---|
Sub Class | Not Available |
---|
Direct Parent | 2-arylbenzofuran flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 2-arylbenzofuran flavonoid
- 2-phenylbenzofuran
- Phenylbenzofuran
- Methoxyphenol
- Furoic acid ester
- Benzofuran
- Furoic acid or derivatives
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Methyl ester
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kb-0193000000-8a0b11d7678accffadc9 | Spectrum | Predicted GC-MS | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dr-1109000000-80602a1159844ff8c72a | Spectrum | Predicted GC-MS | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate, 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 | splash10-004i-0069000000-cea65ff2fee09062fafa | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-0095000000-4cc6b83b834c6dbb515e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fs-0910000000-eac4cd69c388f55ae013 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0029000000-0e72f6c1b0ef7e1b98f0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00or-0096000000-0e3d61fb03742a3cbc36 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-3390000000-e1ed878127a4fbf457b8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0093000000-8b524a9300ad3af1cac1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0191000000-6c3f27b5c810b091138c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0570-0590000000-cf61936e9fa9e53b348b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0019000000-211ec1530f0ed1165d15 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00os-0095000000-5f5009e31a312a18e637 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03y4-0290000000-66cfdf552329f026f559 | 2021-09-23 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 9913646 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 11738939 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB40935 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | MZC63-X:MZC64-Y |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
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 | |
---|