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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:08 UTC
Update Date2019-07-23 06:05:03 UTC
HMDB IDHMDB0029867
Secondary Accession Numbers
  • HMDB29867
Metabolite Identification
Common NameIsoelemicin
DescriptionIsoelemicin is found in herbs and spices. Isoelemicin is a constituent of oil of nutmeg
Structure
Data?1563861903
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
Isoelemicin, (e)-isomerMeSH
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
DescriptionThis compound 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
Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.36 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-1920000000-ed21d89d3fdd15f5d8adJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-50aabbd5899b9a8f23cbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2490000000-f6d2cbfa022ce086678aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7900000000-2189c92438d181afcf4fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-e84f44cf8aaeb78a0963JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0890000000-f5081046dd42095e58e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdr-3900000000-32b75aff3d8f504a1cb8JSpectraViewer | 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 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
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.. .