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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:49:27 UTC
Update Date2022-03-07 02:53:58 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 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found, on average, in the highest concentration within parsleys (Petroselinum crispum). 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene has also been detected, but not quantified in, herbs and spices. This could make 1,2,3,4-tetramethoxy-5-(2-propenyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene.
Structure
Thumb
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
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 effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25 °CNot Available
Boiling Point307.00 to 309.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility78.55 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.427 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB012288
KNApSAcK IDC00054158
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1597911
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.. .