Elemicin (CHEM027930)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:05:43 UTC
Update Date2026-04-03 10:16:54 UTC
Accession NumberCHEM027930
Identification
Common NameElemicin
ClassSmall Molecule
DescriptionElemicin is found in carrot. Elemicin is a constituent of Elemi oil and Myristica fragrans (nutmeg).
Contaminant Sources
  • FooDB Chemicals
  • Tobacco Smoke Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5'-Metoxy eugenolChEMBL, HMDB
1,2,3-Trimethoxy-5-(2-propenyl)-benzeneHMDB
1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9ciHMDB
1,2,3-Trimethoxy-5-allylbenzene (elemicin)HMDB
1,2,3-Trimethoxy-5-[2-propenyl]-benzeneHMDB
3,4, 5-TrimethoxyallylbenzeneHMDB
3,4,5-TrimethoxyallylbenzeneHMDB
4-Allyl-1,2,6-trimethoxybenzeneHMDB
5-Allyl-1,2,3-trimethoxy-benzeneHMDB
5-Allyl-1,2,3-trimethoxybenzeneHMDB
Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9ci)HMDB
Benzene, 5-(2-propenyl)-1,2,3-trimethoxyHMDB
ElemicineHMDB
Chemical FormulaC12H16O3
Average Molecular Mass208.254 g/mol
Monoisotopic Mass208.110 g/mol
CAS Registry Number487-11-6
IUPAC Name1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
Traditional Nameelemicin
SMILESCOC1=CC(CC=C)=CC(OC)=C1OC
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-1910000000-90f58b5ac3c420a0beadSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-0d12e8d4c75330b0079dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3790000000-c789d6a44beb86af1b56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5900000000-f5bd2ff33bc271ebe936Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-445d52139886db9fa3a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0890000000-b4607d26dffb40f5f337Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdr-3900000000-9daed5f20cf190665c47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3ac4b42a0e1a385b89e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0890000000-a89a807497bbc1eb67eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9300000000-667bbc7580de5f67c153Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-65fdf834be31e8e78310Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0950000000-27c93822d629f9183bb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdi-9520000000-359f70ef5bc549d05903Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-4950000000-139934290bd7ee24b6baSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033778
FooDB IDFDB011932
Phenol Explorer IDNot Available
KNApSAcK IDC00002739
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkElemicin
Chemspider ID9830
ChEBI IDNot Available
PubChem Compound ID10248
Kegg Compound IDC10451
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.