Showing Compound Elemicin (FDB011932)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:54 UTC

Update date

2019-11-26 03:05:46 UTC

Primary ID

FDB011932

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Elemicin

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.

CAS Number

487-11-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,3-Trimethoxy-5-(2-propenyl)-benzene	HMDB
1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9ci	HMDB
1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI	db_source
1,2,3-Trimethoxy-5-[2-propenyl]-benzene	HMDB
1,2,3-Trimethoxy-5-allylbenzene (elemicin)	HMDB
1,2,3-trimethoxy-5-allylbenzene (elemicin)	biospider
3,4, 5-Trimethoxyallylbenzene	HMDB
3,4,5-Trimethoxyallylbenzene	HMDB
4-Allyl-1,2,6-trimethoxybenzene	HMDB
4-allyl-1,2,6-trimethoxybenzene	biospider

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.73 m³·mol⁻¹	ChemAxon
Polarizability	22.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H16O3

IUPAC name

1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene

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

InChI Key

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC(CC=C)=CC(OC)=C1OC

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

Classification

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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

olefinic compound (CHEBI:4771 )
Monolignols (C10451 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 144-147°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.21%; H 7.74%; O 23.05%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
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

MS/MS

Type	Description	Splash Key	View
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

NMR

Type	Description		View

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33778

CRC / DFC (Dictionary of Food Compounds) ID

NKV52-U:HBW56-E

EAFUS ID

Not Available

Dr. Duke ID

ELEMICIN

BIGG ID

Not Available

KNApSAcK ID

C00002739

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

487-11-6

GoodScent ID

rw1021681

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

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Food	Content Range	Average	Reference

Blackberry	Expected but not quantified	Not Available	12744680, Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf, Dimitris N. Georgilopoulos and Annie N. Gallois. Volatile flavour compounds in heated blackberry juices. Z LebensmUnters Forsch (1987) 185:299-306
Banana	Expected but not quantified	Not Available	PHYTOHUB
Carrot	200.000 - 200.000 mg/100 g	200.000 mg/100 g	DUKE, KNAPSACK, 12926889
Dill	Expected but not quantified	Not Available	DUKE
Nutmeg	176.000 - 176.000	176.000	DUKE, PHYTOHUB
Parsley	1.800 - 82.100	41.950	DUKE
Sweet bay	Expected but not quantified	Not Available	DUKE
Tarragon	Expected but not quantified	Not Available	DUKE
Wild carrot	200.000 - 200.000 mg/100 g	200.000 mg/100 g	DUKE, KNAPSACK

Showing 1 to 9 of 9 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
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

Showing 1 to 10 of 16 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
flower	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.
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.