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 | 2019-11-27 17:19:29 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, also known as 5'-metoxy eugenol, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Elemicin is an extremely weak basic (essentially neutral) compound (based on its pKa). Elemicin is a flower and spice tasting compound. Elemicin is found, on average, in the highest concentration in a few different foods, such as wild carrots, carrots, and nutmegs and in a lower concentration in parsley. Elemicin has also been detected, but not quantified in, several different foods, such as dills, herbs and spices, sweet bay, and tarragons. This could make elemicin a potential biomarker for the consumption of these foods. |
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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 | 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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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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