| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:05:23 UTC |
|---|
| Update date | 2020-02-24 19:10:31 UTC |
|---|
| Primary ID | FDB002475 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Dillapional |
|---|
| Description | Dillapional belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Dillapional has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make dillapional a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dillapional. |
|---|
| CAS Number | 38971-74-3 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 2,3-Dimethoxy-4,5-methylenedioxycinnamaldehyde | HMDB | | 3-(2,3-Dimethoxy-4,5-methylenedioxyphenyl)-2-propen-1-al | HMDB |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C12H12O5 |
|---|
| IUPAC name | (2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal |
|---|
| InChI Identifier | InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3- |
|---|
| InChI Key | UQBPCDWQJZVCPU-ARJAWSKDSA-N |
|---|
| Isomeric SMILES | COC1=C(OC)C(\C=C/C=O)=CC2=C1OCO2 |
|---|
| Average Molecular Weight | 236.2207 |
|---|
| Monoisotopic Molecular Weight | 236.068473494 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzodioxoles |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Benzodioxoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzodioxole
- Anisole
- Styrene
- Alkyl aryl ether
- Benzenoid
- Enal
- Alpha,beta-unsaturated aldehyde
- Oxacycle
- Ether
- Acetal
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 61.02%; H 5.12%; O 33.86% | DFC |
|---|
| Melting Point | Mp 101-102° | DFC |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Dillapional, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-0690000000-50940729f4e8e7611bbf | Spectrum | | Predicted GC-MS | Dillapional, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Dillapional, 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 | splash10-000i-0090000000-c3c428c797c3ab8d7a07 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-1190000000-8ba05e6c2afb66a84c6c | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-2910000000-fd0243058a694797d7e3 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-d11fb96839cb07c9bd13 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0390000000-ac99cb016402755f4695 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-3900000000-7f110f6745b9b7254e4f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-fede32bb506a07a3d0df | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a70-0690000000-78cb5a482d5350d7e6ac | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00os-9500000000-6dbd35f12f917faa2f75 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-94c44165e722b5c2ac94 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0190000000-0b7beecc6be1b2ab72ad | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-107u-9840000000-a194a69647f45936724d | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 30776838 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 340064 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB30582 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | CLZ79-R:CLZ79-R |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | DILLAPIONAL |
|---|
| 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 |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
|---|
