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Showing Compound Elemicin (FDB011932)

Record Information
Version1.0
Creation date2010-04-08 22:09:54 UTC
Update date2019-11-26 03:05:46 UTC
Primary IDFDB011932
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameElemicin
DescriptionElemicin 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 Number487-11-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.03ALOGPS
logP2.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.73 m³·mol⁻¹ChemAxon
Polarizability22.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16O3
IUPAC name1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
InChI IdentifierInChI=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 KeyBPLQKQKXWHCZSS-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(CC=C)=CC(OC)=C1OC
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
Classification
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-4950000000-139934290bd7ee24b6ba2015-03-01View Spectrum
Predicted GC-MSElemicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-1910000000-90f58b5ac3c420a0beadSpectrum
Predicted GC-MSElemicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-0d12e8d4c75330b0079d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3790000000-c789d6a44beb86af1b562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5900000000-f5bd2ff33bc271ebe9362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-445d52139886db9fa3a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0890000000-b4607d26dffb40f5f3372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdr-3900000000-9daed5f20cf190665c472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3ac4b42a0e1a385b89e72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0890000000-a89a807497bbc1eb67ea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9300000000-667bbc7580de5f67c1532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-65fdf834be31e8e783102021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0950000000-27c93822d629f9183bb22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdi-9520000000-359f70ef5bc549d059032021-09-23View Spectrum
NMR
TypeDescriptionView
ChemSpider ID9830
ChEMBL IDCHEMBL458690
KEGG Compound IDC10451
Pubchem Compound ID10248
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33778
CRC / DFC (Dictionary of Food Compounds) IDNKV52-U:HBW56-E
EAFUS IDNot Available
Dr. Duke IDELEMICIN
BIGG IDNot Available
KNApSAcK IDC00002739
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID487-11-6
GoodScent IDrw1021681
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
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.