Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:54 UTC |
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Update date | 2019-11-26 03:05:46 UTC |
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Primary ID | FDB011932 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Elemicin |
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Description | Elemicin belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Elemicin is a flower and spice tasting compound. Elemicin is found, on average, in the highest concentration within a few different foods, such as wild carrots (Daucus carota), carrots (Daucus carota ssp. sativus), and nutmegs (Myristica fragrans) and in a lower concentration in parsleys (Petroselinum crispum). Elemicin has also been detected, but not quantified in, several different foods, such as bananas (Musa acuminata), herbs and spices, dills (Anethum graveolens), sweet bays (Laurus nobilis), and blackberries (Rubus). This could make elemicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Elemicin. |
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CAS Number | 487-11-6 |
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Structure | |
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Synonyms | Synonym | Source |
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5'-Metoxy eugenol | ChEMBL, HMDB | 1,2,3-Trimethoxy-5-(2-propenyl)-benzene | HMDB | 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9ci | HMDB | 1,2,3-Trimethoxy-5-allylbenzene (elemicin) | HMDB | 1,2,3-Trimethoxy-5-[2-propenyl]-benzene | HMDB | 3,4, 5-Trimethoxyallylbenzene | HMDB | 3,4,5-Trimethoxyallylbenzene | HMDB | 4-Allyl-1,2,6-trimethoxybenzene | HMDB | 5-Allyl-1,2,3-trimethoxy-benzene | HMDB | 5-Allyl-1,2,3-trimethoxybenzene | HMDB | Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9ci) | HMDB | Benzene, 5-(2-propenyl)-1,2,3-trimethoxy | HMDB | Elemicine | HMDB | 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI | db_source | 1,2,3-trimethoxy-5-allylbenzene (elemicin) | biospider | 4-allyl-1,2,6-trimethoxybenzene | biospider | Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- | biospider | Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI) | biospider | Benzene, 5-allyl-1,2,3-trimethoxy- | biospider | Elemicin | db_source |
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Predicted Properties | |
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Chemical Formula | C12H16O3 |
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IUPAC name | 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene |
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InChI Identifier | InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 |
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InChI Key | BPLQKQKXWHCZSS-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(CC=C)=CC(OC)=C1OC |
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Average Molecular Weight | 208.2536 |
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Monoisotopic Molecular Weight | 208.109944378 |
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Classification |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 69.21%; H 7.74%; O 23.05% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp10 144-147° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-4950000000-139934290bd7ee24b6ba | 2015-03-01 | View Spectrum | Predicted GC-MS | Elemicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054o-1910000000-90f58b5ac3c420a0bead | Spectrum | Predicted GC-MS | Elemicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0190000000-0d12e8d4c75330b0079d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-3790000000-c789d6a44beb86af1b56 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-5900000000-f5bd2ff33bc271ebe936 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-445d52139886db9fa3a1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0890000000-b4607d26dffb40f5f337 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0cdr-3900000000-9daed5f20cf190665c47 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-3ac4b42a0e1a385b89e7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0890000000-a89a807497bbc1eb67ea | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9300000000-667bbc7580de5f67c153 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-65fdf834be31e8e78310 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-0950000000-27c93822d629f9183bb2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0cdi-9520000000-359f70ef5bc549d05903 | 2021-09-23 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 9830 |
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ChEMBL ID | CHEMBL458690 |
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KEGG Compound ID | C10451 |
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Pubchem Compound ID | 10248 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33778 |
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CRC / DFC (Dictionary of Food Compounds) ID | NKV52-U:HBW56-E |
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EAFUS ID | Not Available |
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Dr. Duke ID | ELEMICIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002739 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 487-11-6 |
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GoodScent ID | rw1021681 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti aggregant | | | DUKE | anti depressant | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti feedant | | | DUKE | anti histaminic | 37956 | Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists. | DUKE | anti serotonic | 48278 | | DUKE | anti stress | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | DNA-binder | | | DUKE | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | hallucinogenic | | | DUKE | hypotensive | | | DUKE | insecticide | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | insectifuge | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | larvicide | | | DUKE | neurotoxic | 50910 | A poison that interferes with the functions of the nervous system. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | schistosomicide | | | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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spice |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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