ContaminantDB: Elemicin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:05:43 UTC

Update Date

2016-11-09 01:18:34 UTC

Accession Number

CHEM027930

Identification

Common Name

Elemicin

Class

Small Molecule

Description

Elemicin is found in carrot. Elemicin is a constituent of Elemi oil and Myristica fragrans (nutmeg).

Contaminant Sources

FooDB Chemicals
Tobacco Smoke Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Mass

208.254 g/mol

Monoisotopic Mass

208.110 g/mol

CAS Registry Number

487-11-6

IUPAC Name

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

Traditional Name

elemicin

SMILES

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

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

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

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-1910000000-90f58b5ac3c420a0bead	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-0d12e8d4c75330b0079d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3790000000-c789d6a44beb86af1b56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-5900000000-f5bd2ff33bc271ebe936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-445d52139886db9fa3a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0890000000-b4607d26dffb40f5f337	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cdr-3900000000-9daed5f20cf190665c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-3ac4b42a0e1a385b89e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0890000000-a89a807497bbc1eb67ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9300000000-667bbc7580de5f67c153	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-65fdf834be31e8e78310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0950000000-27c93822d629f9183bb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cdi-9520000000-359f70ef5bc549d05903	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-4950000000-139934290bd7ee24b6ba	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033778

FooDB ID

FDB011932

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002739

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Elemicin

Chemspider ID

9830

ChEBI ID

Not Available

PubChem Compound ID

10248

Kegg Compound ID

C10451

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Elemicin (CHEM027930)

Structure for CHEM027930: Elemicin