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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:15:46 UTC
Update Date2019-07-23 06:18:17 UTC
HMDB IDHMDB0035303
Secondary Accession Numbers
  • HMDB35303
Metabolite Identification
Common Name3-Methoxy-4,5-methylenedioxycinnamaldehyde
Description3-Methoxy-4,5-methylenedioxycinnamaldehyde is found in herbs and spices. 3-Methoxy-4,5-methylenedioxycinnamaldehyde is a constituent of Piper auritum (Veracruz pepper).
Structure
Data?1563862697
SynonymsNot Available
Chemical FormulaC11H10O4
Average Molecular Weight206.1947
Monoisotopic Molecular Weight206.057908808
IUPAC Name(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
Traditional Name(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
CAS Registry Number74683-19-5
SMILES
COC1=C2OCOC2=CC(\C=C\C=O)=C1
InChI Identifier
InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3/b3-2+
InChI KeyIQMBSQBMNIILBR-NSCUHMNNSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Anisole
  • Styrene
  • Alkyl aryl ether
  • Benzenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Ether
  • Acetal
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point136 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP1.72ALOGPS
logP1.44ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.36 m³·mol⁻¹ChemAxon
Polarizability20.8 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-004i-1900000000-68752fa84740ff881f67JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-864e4dab562e1c8424a2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1490000000-2a361ddb1fa1c5a94544JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-2900000000-4bd4ba5fbe5a5a6ca82bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-4c5bdd2f7ee5062f679bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0790000000-f3845510227beb7a9d4eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-2900000000-051f1ce66b2ee698ea12JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013971
KNApSAcK IDNot Available
Chemspider ID4477764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319472
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .