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Showing Compound 3-(3,4-Dimethoxyphenyl)-2-propenoic acid (FDB012665)

Record Information
Version1.0
Creation date2010-04-08 22:10:17 UTC
Update date2019-11-26 03:07:20 UTC
Primary IDFDB012665
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Description3-(3,4-Dimethoxyphenyl)-2-propenoic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3-(3,4-Dimethoxyphenyl)-2-propenoic acid has been detected, but not quantified in, beverages and wasabis (Wasabia japonica). This could make 3-(3,4-dimethoxyphenyl)-2-propenoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-(3,4-Dimethoxyphenyl)-2-propenoic acid.
CAS Number14737-89-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP2.5ALOGPS
logP1.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.99 m³·mol⁻¹ChemAxon
Polarizability21.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O4
IUPAC name(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
InChI IdentifierInChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
InChI KeyHJBWJAPEBGSQPR-GQCTYLIASA-N
Isomeric SMILESCOC1=C(OC)C=C(\C=C\C(O)=O)C=C1
Average Molecular Weight208.2106
Monoisotopic Molecular Weight208.073558872
Classification
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 1 TMS, GC-MS Spectrumsplash10-00kf-3960000000-34c5d57d812515baaafbSpectrum
GC-MS3-(3,4-Dimethoxyphenyl)-2-propenoic acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-2490000000-78337df021d790d76264Spectrum
GC-MS3-(3,4-Dimethoxyphenyl)-2-propenoic acid, non-derivatized, GC-MS Spectrumsplash10-00kf-3960000000-34c5d57d812515baaafbSpectrum
Predicted GC-MS3-(3,4-Dimethoxyphenyl)-2-propenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ox-0910000000-eeb5b1709ec7624fdb7fSpectrum
Predicted GC-MS3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02mi-7490000000-edf5b2b209c673b4df3eSpectrum
Predicted GC-MS3-(3,4-Dimethoxyphenyl)-2-propenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-02u1-0900000000-558cee09a88e70dca3462017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0pb9-0980000000-e16c634ed57b16445ae62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0900000000-c0812e599929d0f5cba22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-1900000000-622684d383a32a359a5f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00lv-3900000000-f5ea19d5df85348292d02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00l6-7900000000-b961cf178e856ed647122017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-2930000000-65aac7f397aedcc13f822017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-02u1-0900000000-558cee09a88e70dca3462017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-1900000000-1a0556432e074f5a76502017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0006-0930000000-2d088285911c576e4f2c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0f7k-1900000000-84ea25158e7e59605f212021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-9401c48c3c030e3549902021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0930000000-6107890e9920f527c3ca2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-3e7f8074e17791ae80de2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0920000000-c644e987798bdbe75ec72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0f7k-1900000000-fa87d6da133accb95d652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-00or-9100000000-fcb4ebb3a9207aad72502021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-000l-9400000000-e6ce82dffb59b45e00f82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000w-2900000000-db288be2343c93680a592021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0970000000-369346126e3564c557972016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fu-0910000000-9e0e50d0d6030e69901a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-071i-3900000000-5205ddde3fd807f955862016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-64b73c7fb097501a5bac2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0950000000-9e26b1adf0ca2a461f0f2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r5-1900000000-99c1208279666ccbed092016-08-04View Spectrum
NMRNot Available
ChemSpider ID626174
ChEMBL IDCHEMBL320295
KEGG Compound IDNot Available
Pubchem Compound ID717531
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID502
DrugBank IDNot Available
HMDB IDHMDB34315
CRC / DFC (Dictionary of Food Compounds) IDCMK09-G:HJP72-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00033558
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.