Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:32:24 UTC
Update Date2019-01-11 19:47:20 UTC
HMDB IDHMDB0033778
Secondary Accession Numbers
  • HMDB33778
Metabolite Identification
Common NameElemicin
DescriptionElemicin is found in carrot. Elemicin is a constituent of Elemi oil and Myristica fragrans (nutmeg).
Structure
Data?1547236040
Synonyms
ValueSource
5'-Metoxy eugenolChEMBL
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 Weight208.2536
Monoisotopic Molecular Weight208.109944378
IUPAC Name1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
Traditional Nameelemicin
CAS Registry Number487-11-6
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 KeyBPLQKQKXWHCZSS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-1910000000-90f58b5ac3c420a0beadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-0d12e8d4c75330b0079dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3790000000-c789d6a44beb86af1b56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5900000000-f5bd2ff33bc271ebe936View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-445d52139886db9fa3a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0890000000-b4607d26dffb40f5f337View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdr-3900000000-9daed5f20cf190665c47View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-4950000000-139934290bd7ee24b6baView in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011932
KNApSAcK IDC00002739
Chemspider ID9830
KEGG Compound IDC10451
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkElemicin
METLIN IDNot Available
PubChem Compound10248
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .