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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:32:24 UTC
Update Date2023-02-21 17:23:37 UTC
HMDB IDHMDB0033778
Secondary Accession Numbers
  • HMDB33778
Metabolite Identification
Common 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 blackberries (Rubus), herbs and spices, dills (Anethum graveolens), bananas (Musa acuminata), and sweet bays (Laurus nobilis). 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.
Structure
Data?1677000217
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 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
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point152.00 to 156.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility133.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.298 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.64931661259
DarkChem[M-H]-147.28431661259
DeepCCS[M+H]+142.70730932474
DeepCCS[M-H]-139.82230932474
DeepCCS[M-2H]-176.18530932474
DeepCCS[M+Na]+151.72330932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.532859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-148.532859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-149.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ElemicinCOC1=CC(CC=C)=CC(OC)=C1OC2236.4Standard polar33892256
ElemicinCOC1=CC(CC=C)=CC(OC)=C1OC1520.0Standard non polar33892256
ElemicinCOC1=CC(CC=C)=CC(OC)=C1OC1535.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Elemicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-1910000000-90f58b5ac3c420a0bead2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Elemicin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-4950000000-139934290bd7ee24b6ba2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 10V, Positive-QTOFsplash10-0a4i-0190000000-0d12e8d4c75330b0079d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 20V, Positive-QTOFsplash10-0a4i-3790000000-c789d6a44beb86af1b562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 40V, Positive-QTOFsplash10-0006-5900000000-f5bd2ff33bc271ebe9362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 10V, Negative-QTOFsplash10-0a4i-0090000000-445d52139886db9fa3a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 20V, Negative-QTOFsplash10-0a4i-0890000000-b4607d26dffb40f5f3372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 40V, Negative-QTOFsplash10-0cdr-3900000000-9daed5f20cf190665c472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 10V, Positive-QTOFsplash10-0a4i-0090000000-3ac4b42a0e1a385b89e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 20V, Positive-QTOFsplash10-0a4i-0890000000-a89a807497bbc1eb67ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 40V, Positive-QTOFsplash10-014l-9300000000-667bbc7580de5f67c1532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 10V, Negative-QTOFsplash10-0a4i-0090000000-65fdf834be31e8e783102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 20V, Negative-QTOFsplash10-0a6r-0950000000-27c93822d629f9183bb22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elemicin 40V, Negative-QTOFsplash10-0cdi-9520000000-359f70ef5bc549d059032021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021681
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.. .