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Showing Compound 2-Hydroxy-4'-methoxyphloretic acid (FDB019022)

Record Information
Version1.0
Creation date2010-04-08 22:14:05 UTC
Update date2019-11-26 03:16:59 UTC
Primary IDFDB019022
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hydroxy-4'-methoxyphloretic acid
Description2-Hydroxy-3-(4-methoxyphenyl)propanoic 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. 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and ryes (Secale cereale). This could make 2-hydroxy-3-(4-methoxyphenyl)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid.
CAS Number28030-15-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Hydroxy-3-(4-methoxyphenyl)propanoateGenerator
2-Hydroxy-4'-methoxyphloretateGenerator
2-Hydroxy-3-(4-methoxyphenyl)propanoic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility7.02 g/LALOGPS
logP0.92ALOGPS
logP1.03ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.68ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.92 m³·mol⁻¹ChemAxon
Polarizability19.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O4
IUPAC name2-hydroxy-3-(4-methoxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)
InChI KeyGEDLJGYFEOYKEG-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(CC(O)C(O)=O)C=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
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Benzenoid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.22%; H 6.16%; O 32.62%DFC
Melting PointMp 104-105° (88°)DFC
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-MS2-Hydroxy-4'-methoxyphloretic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fkc-3900000000-89f7497ce29140e69b71Spectrum
Predicted GC-MS2-Hydroxy-4'-methoxyphloretic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0100-9362000000-a9b7fc61dc2b5ea348d1Spectrum
Predicted GC-MS2-Hydroxy-4'-methoxyphloretic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Hydroxy-4'-methoxyphloretic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-6ccbe4588ea44935fe6c2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufs-0900000000-b29089901e38719e69d72016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-d2af3de1cc46914070c22016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-74676802bd7f6840f11f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fdk-1900000000-5e2c775322a1993e89e92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-3900000000-cfe6f037808518919f3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9200000000-7dd61f7a544cfbeea2a22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9300000000-95b440432758389c7f472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-8900000000-152ee7d9babd0a7ff13d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f92-0900000000-5c27ea8c1ae5475e73ef2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-157ec5bc8dedd58b7f492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bc-9500000000-a0faf64a91f6d7cbdeee2021-09-24View Spectrum
NMRNot Available
ChemSpider ID14060380
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14868260
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39427
CRC / DFC (Dictionary of Food Compounds) IDLNP81-X:LNP85-B
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