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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:08 UTC
Update Date2023-02-21 17:19:19 UTC
HMDB IDHMDB0029867
Secondary Accession Numbers
  • HMDB29867
Metabolite Identification
Common NameIsoelemicin
DescriptionIsoelemicin belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoelemicin is a flower and spice tasting compound. Isoelemicin has been detected, but not quantified in, herbs and spices and ucuhubas (Virola surinamensis). This could make isoelemicin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoelemicin.
Structure
Data?1676999959
Synonyms
ValueSource
(e)-IsoelemicinHMDB
(e)-IsoelemicineHMDB
1,2,3-Trimethoxy-5-(1-propenyl)-(e)-benzeneHMDB
1,2,3-Trimethoxy-5-(1-propenyl)-benzeneHMDB
1,2,3-Trimethoxy-5-(1-propenyl)benzeneHMDB
1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzeneHMDB
trans-IsoelemicinHMDB
trans-IsoelemicineHMDB
Isoelemicin, (Z)-isomerMeSH, HMDB
Isoelemicin, (e)-isomerMeSH, HMDB
Chemical FormulaC12H16O3
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
IUPAC Name1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene
Traditional Name1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene
CAS Registry Number5273-85-8
SMILES
COC1=CC(\C=C\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/h5-8H,1-4H3/b6-5+
InChI KeyRRXOQHQFJOQLQR-AATRIKPKSA-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
  • Styrene
  • 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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point306.00 to 307.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility155.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.792 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP3.32ALOGPS
logP2.62ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.81 m³·mol⁻¹ChemAxon
Polarizability23.28 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]+154.33931661259
DarkChem[M-H]-152.12331661259
DeepCCS[M+H]+145.45630932474
DeepCCS[M-H]-143.09830932474
DeepCCS[M-2H]-177.92230932474
DeepCCS[M+Na]+153.07930932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-150.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoelemicinCOC1=CC(\C=C\C)=CC(OC)=C1OC2385.2Standard polar33892256
IsoelemicinCOC1=CC(\C=C\C)=CC(OC)=C1OC1594.8Standard non polar33892256
IsoelemicinCOC1=CC(\C=C\C)=CC(OC)=C1OC1614.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoelemicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-1920000000-ed21d89d3fdd15f5d8ad2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoelemicin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 10V, Positive-QTOFsplash10-0a4i-0090000000-50aabbd5899b9a8f23cb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 20V, Positive-QTOFsplash10-0a4i-2490000000-f6d2cbfa022ce086678a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 40V, Positive-QTOFsplash10-0006-7900000000-2189c92438d181afcf4f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 10V, Negative-QTOFsplash10-0a4i-0090000000-e84f44cf8aaeb78a09632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 20V, Negative-QTOFsplash10-0a4i-0890000000-f5081046dd42095e58e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 40V, Negative-QTOFsplash10-0cdr-3900000000-32b75aff3d8f504a1cb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 10V, Positive-QTOFsplash10-0a4i-0090000000-48e778bb33693fbfbece2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 20V, Positive-QTOFsplash10-0a4i-0390000000-f185dcfbd8573340037a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 40V, Positive-QTOFsplash10-014l-9300000000-3431e640ab2b151a3e862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 10V, Negative-QTOFsplash10-0a4i-0090000000-65fdf834be31e8e783102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 20V, Negative-QTOFsplash10-0a6r-0950000000-b5fb146212f661f72f9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoelemicin 40V, Negative-QTOFsplash10-0cdi-9520000000-058ccf874e98aeba02062021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB001096
KNApSAcK IDC00031898
Chemspider ID4477101
KEGG Compound IDC16975
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318557
PDB IDNot Available
ChEBI ID80837
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551591
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.. .