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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:42 UTC
Update Date2019-07-23 06:12:32 UTC
HMDB IDHMDB0033096
Secondary Accession Numbers
  • HMDB33096
Metabolite Identification
Common NameApional
DescriptionApional is found in herbs and spices. Apional is a constituent of parsley (Petroselinum hortense).
Structure
Data?1563862352
Synonyms
ValueSource
2,5-Dimethoxy-3,4-methylenedioxycinnamaldehydeHMDB
3-(2,5-Dimethoxy-3,4-methylenedioxyphenyl)-2-propenalHMDB
Chemical FormulaC12H12O5
Average Molecular Weight236.2207
Monoisotopic Molecular Weight236.068473494
IUPAC Name(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
Traditional Name(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
CAS Registry NumberNot Available
SMILES
COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1
InChI Identifier
InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+
InChI KeyWTHYSOXPCHPBOG-ONEGZZNKSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Benzodioxole
  • Styrene
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point99 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.49 g/LALOGPS
logP1.69ALOGPS
logP1.29ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.83 m³·mol⁻¹ChemAxon
Polarizability23.57 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, Positivesplash10-0a4l-1790000000-e62cd033e8bcc0cda764JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3ddbd8bfada8ed64fe1cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1190000000-41882ddbd874d8448322JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vi-2900000000-359af706523331e8ee2fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-d0220216d0185d6f5d3dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0390000000-9eadd279a082e06a10ecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-1900000000-9cf03eb0070ee0cfea02JSpectraViewer | 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 IDFDB011091
KNApSAcK IDNot Available
Chemspider ID8118382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9942770
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.. .