Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 18:49:27 UTC |
---|
Update Date | 2022-03-07 02:53:58 UTC |
---|
HMDB ID | HMDB0034046 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene |
---|
Description | 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found, on average, in the highest concentration within parsleys (Petroselinum crispum). 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene has also been detected, but not quantified in, herbs and spices. This could make 1,2,3,4-tetramethoxy-5-(2-propenyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene. |
---|
Structure | COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1 InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 |
---|
Synonyms | Value | Source |
---|
1,2,3,4-Tetramethoxy-5-(2)-propenylbenzene | HMDB | 1-Allyl-2,3,4,5-tetramethoxy-benzene | HMDB | 1-Allyl-2,3,4,5-tetramethoxybenzene | HMDB | 2,3,4,5-Tetramethoxyallylbenzene | HMDB | 6-Methoxyelemicin | HMDB | Benzene, 1-(2-propenyl)-2,3,4,5-tetramethoxy | HMDB |
|
---|
Chemical Formula | C13H18O4 |
---|
Average Molecular Weight | 238.2796 |
---|
Monoisotopic Molecular Weight | 238.120509064 |
---|
IUPAC Name | 1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene |
---|
Traditional Name | 1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene |
---|
CAS Registry Number | 15361-99-6 |
---|
SMILES | COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1 |
---|
InChI Identifier | InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 |
---|
InChI Key | HRAXJWRHSUTMCS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol ethers |
---|
Sub Class | Anisoles |
---|
Direct Parent | Anisoles |
---|
Alternative Parents | |
---|
Substituents | - Phenoxy compound
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-1490000000-9825bac01d86b981f7f8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 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 - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Positive-QTOF | splash10-000i-0090000000-3cc576c3f05d2dd61446 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Positive-QTOF | splash10-000i-2390000000-46911cf40443f42aa1f6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Positive-QTOF | splash10-0006-4920000000-486babd6c9ce933541f8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Negative-QTOF | splash10-000i-0090000000-c7f3f3166420ea8d20e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Negative-QTOF | splash10-0079-0690000000-982c0dc4de2a8eb1eb4a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Negative-QTOF | splash10-000i-4900000000-17cc231940aaf30201e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Positive-QTOF | splash10-000i-0090000000-9ad35875f40aa40c6555 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Positive-QTOF | splash10-000i-0190000000-7cbd688beaf4e6cbfff0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Positive-QTOF | splash10-014i-9510000000-7faa9b21c8fe4ce08444 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Negative-QTOF | splash10-000i-0090000000-32964babd9f4613f1125 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Negative-QTOF | splash10-052r-0490000000-53c288cdd47f3cc8747a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Negative-QTOF | splash10-000i-7970000000-0f59f52b8598ea20ed26 | 2021-09-24 | Wishart Lab | View Spectrum |
| Show more...
---|
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 | FDB012288 |
---|
KNApSAcK ID | C00054158 |
---|
Chemspider ID | 536429 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 617233 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1597911 |
---|
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.. .
|
---|