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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:49:27 UTC
Update Date2019-01-11 19:47:46 UTC
HMDB IDHMDB0034046
Secondary Accession Numbers
  • HMDB34046
Metabolite Identification
Common Name1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
Description1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found in herbs and spices. 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is isolated from parsley oil and other Petroselinum species.
Structure
Data?1547236066
Synonyms
ValueSource
1,2,3,4-Tetramethoxy-5-(2)-propenylbenzeneHMDB
1-Allyl-2,3,4,5-tetramethoxy-benzeneHMDB
1-Allyl-2,3,4,5-tetramethoxybenzeneHMDB
2,3,4,5-TetramethoxyallylbenzeneHMDB
6-MethoxyelemicinHMDB
Benzene, 1-(2-propenyl)-2,3,4,5-tetramethoxyHMDB
Chemical FormulaC13H18O4
Average Molecular Weight238.2796
Monoisotopic Molecular Weight238.120509064
IUPAC Name1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene
Traditional Name1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene
CAS Registry Number15361-99-6
SMILES
COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1
InChI Identifier
InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3
InChI KeyHRAXJWRHSUTMCS-UHFFFAOYSA-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
  • 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:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP2.8ALOGPS
logP2.44ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.2 m³·mol⁻¹ChemAxon
Polarizability25.51 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, Positivesplash10-05fr-1490000000-9825bac01d86b981f7f8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3cc576c3f05d2dd61446JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2390000000-46911cf40443f42aa1f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-4920000000-486babd6c9ce933541f8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c7f3f3166420ea8d20e3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0690000000-982c0dc4de2a8eb1eb4aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-17cc231940aaf30201e4JSpectraViewer | 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 IDFDB012288
KNApSAcK IDNot Available
Chemspider ID536429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound617233
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.. .