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Showing Compound 3-(2,4-dihydroxyphenyl)propanoic acid (FDB085261)

Record Information
Version1.0
Creation date2019-08-20 03:51:50 UTC
Update date2020-04-06 23:42:03 UTC
Primary IDFDB085261
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(2,4-dihydroxyphenyl)propanoic acid
Description3-(2,4-dihydroxyphenyl)propanoic acid, also known as dppa acid, 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. 3-(2,4-dihydroxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
3-(2,4-Dihydroxyphenyl)propanoateGenerator
3-(24-Dihydroxyphenyl)propionic acidHMDB
3-(24-Dihydroxyphenyl)propionateHMDB
3-(2,4-Dihydroxyphenyl)propionic acidHMDB
DPPA acidHMDB
2,4-Dihydroxy-beta-phenylpropanoic acidHMDB
2,4-Dihydroxy-beta-phenylpropionic acidHMDB
2,4-Dihydroxy-β-phenylpropanoic acidHMDB
2,4-Dihydroxy-β-phenylpropionic acidHMDB
2,4-Dihydroxybenzenepropanoic acidHMDB
2,4-Dihydroxybenzenepropionic acidHMDB
2,4-Dihydroxyhydrocinnamic acidHMDB
2,4-Dihydroxyphenylpropanoic acidHMDB
2,4-Dihydroxyphenylpropionic acidHMDB
3-(2,4-Dihydroxyphenyl)propanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility3.22 g/LALOGPS
logP0.99ALOGPS
logP1.45ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.93 m³·mol⁻¹ChemAxon
Polarizability17.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O4
IUPAC name3-(2,4-dihydroxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
InChI KeyHMCMTJPPXSGYJY-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCC1=C(O)C=C(O)C=C1
Average Molecular Weight182.1733
Monoisotopic Molecular Weight182.057908808
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
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
GC-MS3-(2,4-dihydroxyphenyl)propanoic acid, 3 TMS, GC-MS Spectrumsplash10-014i-3791000000-bef2175a80b2c7076f79Spectrum
Predicted GC-MS3-(2,4-dihydroxyphenyl)propanoic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ur-8069000000-3f85e33d83b8ccd8ab5eSpectrum
Predicted GC-MS3-(2,4-dihydroxyphenyl)propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-0900000000-431a4bd63e14f02f8074Spectrum
Predicted GC-MS3-(2,4-dihydroxyphenyl)propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-14f5f18e4ad4de601d26Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ri-1900000000-8fd392076be87b05b901Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0axr-9600000000-5dc1c991fb0fead7af25Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-8c630648126e2cabb8dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-1900000000-909bd4c292780a758acfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9800000000-4ac99926dfa541317700Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q0-0900000000-c77fb045d888651b5542Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-d25e56ed7c44594f75b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-549f163dd4ceebb24cd3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-ff543573c45979d54fafSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-2900000000-8f8402a4d8a4994c3decSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-9600000000-a69f9e6ab8af2a8e7bd2Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
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 IDNot Available
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