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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:30:19 UTC
Update Date2023-02-21 17:28:29 UTC
HMDB IDHMDB0040892
Secondary Accession Numbers
  • HMDB40892
Metabolite Identification
Common Name3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol
Description3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 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. 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol has been detected, but not quantified in, herbs and spices. This could make 3-(3-methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol.
Structure
Data?1677000509
Synonyms
ValueSource
3'-Methoxy-4',5'-methylenedioxycinnamyl alcoholHMDB
Chemical FormulaC11H12O4
Average Molecular Weight208.2106
Monoisotopic Molecular Weight208.073558872
IUPAC Name(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol
Traditional Name(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CAS Registry Number69618-94-6
SMILES
COC1=C2OCOC2=CC(\C=C/CO)=C1
InChI Identifier
InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2-
InChI KeyQSGMKFMIYYKIKX-IHWYPQMZSA-N
Chemical Taxonomy
Description 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
  • Styrene
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point72 - 73 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2589 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.76 g/LALOGPS
logP1.72ALOGPS
logP1.28ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.42 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.04931661259
DarkChem[M-H]-145.98631661259
DeepCCS[M+H]+143.16330932474
DeepCCS[M-H]-140.67130932474
DeepCCS[M-2H]-176.15230932474
DeepCCS[M+Na]+151.33830932474
AllCCS[M+H]+145.032859911
AllCCS[M+H-H2O]+140.832859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-146.632859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-olCOC1=C2OCOC2=CC(\C=C/CO)=C12927.8Standard polar33892256
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-olCOC1=C2OCOC2=CC(\C=C/CO)=C11756.9Standard non polar33892256
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-olCOC1=C2OCOC2=CC(\C=C/CO)=C11933.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol,1TMS,isomer #1COC1=CC(/C=C\CO[Si](C)(C)C)=CC2=C1OCO21956.2Semi standard non polar33892256
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol,1TBDMS,isomer #1COC1=CC(/C=C\CO[Si](C)(C)C(C)(C)C)=CC2=C1OCO22186.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-d5131dc3193d5b2bc0a82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-8290000000-5d4ee1487aa95b7976692017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Positive-QTOFsplash10-052f-0960000000-403009b3ffeedb67a9112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Positive-QTOFsplash10-0006-1920000000-58bb9fc11b6d9eb8f8482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Positive-QTOFsplash10-03dj-3900000000-eb89f301a39a182e0b922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Negative-QTOFsplash10-0a4i-0390000000-fca1ae7cf23c67fe4c4a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Negative-QTOFsplash10-0a6r-0950000000-4184a9a7940754c2a7a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Negative-QTOFsplash10-08mu-3900000000-1ad3cf66d60b5f8ceef22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Positive-QTOFsplash10-0a4l-0790000000-cb4eff1a06f3d249d3a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Positive-QTOFsplash10-0a4l-0970000000-8abeb0af47a3b4d442602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Positive-QTOFsplash10-066r-2900000000-905af8b41421e6fa43c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 10V, Negative-QTOFsplash10-066r-0980000000-7bdf0d5ef17e2705a5412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 20V, Negative-QTOFsplash10-0a6r-0970000000-38aed171f8b3f54e2c372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol 40V, Negative-QTOFsplash10-0a4i-4980000000-33dcd0159de5bae196da2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB020728
KNApSAcK IDNot Available
Chemspider ID30777518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752973
PDB IDNot Available
ChEBI ID174038
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887461
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.. .