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Showing Compound Dihydroferulic acid (FDB029987)

Record Information
Version1.0
Creation date2012-01-20 01:16:41 UTC
Update date2017-03-11 23:01:29 UTC
Primary IDFDB029987
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydroferulic acid
DescriptionDihydroferulic acid, also known as dihydroferulate or DHFA, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Dihydroferulic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number1135-23-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Dihydroconiferylic acidChEBI
3-(4-Hydroxy-3-methoxyphenyl)propionateGenerator
DihydroconiferylateGenerator
DihydroferulateGenerator
HydroferulateHMDB
(4-Hydroxy-3-methoxyphenyl)propionic acidHMDB
3-(3'-Methoxy-4'-hydroxyphenyl)propionic acidHMDB
3-(3-Methoxy-4-hydroxyphenyl)propanoic acidHMDB
3-(3-Methoxy-4-hydroxyphenyl)propionic acidHMDB
3-(3’-methoxy-4’-hydroxyphenyl)propionic acidHMDB
3-(4-Hydroxy-3-methoxyphenyl)propanoic acidHMDB
3-Methoxy-4-hydroxyphenylpropionic acidHMDB
3-Methoxyphloretic acidHMDB
4-Hydroxy-3-methoxybenzenepropanoic acidHMDB
DHFAHMDB
Shorbic acidHMDB
beta-(4-Hydroxy-3-methoxyphenyl)propionic acidHMDB
beta-3-Methoxy-4-hydroxyphenylpropionic acidHMDB
Β-(4-hydroxy-3-methoxyphenyl)propionic acidHMDB
Β-3-methoxy-4-hydroxyphenylpropionic acidHMDB
3-(4'-Hydroxy-3'-methoxyphenyl)propanoic acidHMDB
4-Hydroxy-3-methoxyhydrocinnamic acidPhytoBank
4-Hydroxy-3-methoxybenzenepropionic acidPhytoBank
(4-Hydroxy-3-methoxyphenyl)propanoic acidPhytoBank
3-(3'-Methoxy-4'-hydroxyphenyl)propanoic acidPhytoBank
3-(3’-Methoxy-4’-hydroxyphenyl)propanoic acidPhytoBank
3-Methoxy-4-hydroxyphenylpropanoic acidPhytoBank
alpha,beta-Dihydroferulic acidPhytoBank
α,β-Dihydroferulic acidPhytoBank
beta-(4-Hydroxy-3-methoxyphenyl)propanoic acidPhytoBank
β-(4-Hydroxy-3-methoxyphenyl)propanoic acidPhytoBank
beta-3-Methoxy-4-hydroxyphenylpropanoic acidPhytoBank
β-3-Methoxy-4-hydroxyphenylpropanoic acidPhytoBank
3-(4-Hydroxy-3-methoxyphenyl) propanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP1.03ALOGPS
logP1.59ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.41 m³·mol⁻¹ChemAxon
Polarizability19.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O4
IUPAC name3-(4-hydroxy-3-methoxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChI KeyBOLQJTPHPSDZHR-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(CCC(O)=O)=C1
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
Classification
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Foods
  • Cocoa and cocoa products

    • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateNot Available
    Physical DescriptionNot Available
    Mass CompositionNot Available
    Melting PointNot Available
    Boiling PointNot Available
    Experimental Water SolubilityNot Available
    Experimental logPNot Available
    Experimental pKaNot Available
    Isoelectric pointNot Available
    ChargeNot Available
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    DensityNot Available
    Refractive IndexNot Available
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MSDihydroferulic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f79-0900000000-326c8295f745d6de85d0Spectrum
    Predicted GC-MSDihydroferulic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9053000000-50b6ef8efef449290129Spectrum
    Predicted GC-MSDihydroferulic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    Predicted GC-MSDihydroferulic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-0e26134b0d0191f7ee922017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug1-0900000000-7168875369e00ead2dcd2017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbr-5900000000-7d74ece7efd4fcc57d7a2017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-eb9b945ab0bf9d6f5dc32017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-aa8130dbec23e196888a2017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-7900000000-b403cda9802707e7ecbf2017-06-28View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-0900000000-b4f6ef22cb5f85d71bea2021-09-21View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-0f31db1df2ab8b8671c32021-09-21View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kxr-9600000000-3d47fb450748aac594282021-09-21View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-9500000000-1a3e759636e4322e4e582021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4900000000-f63426aee31341317b0b2021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-2900000000-a9a9315636f849a6d02a2021-09-25View Spectrum
    NMRNot Available
    ChemSpider IDNot Available
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound ID14340
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDNot Available
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    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 ID966
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    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