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Showing Compound 2-Hydroxy-4-methoxybenzoic acid (FDB000843)

Record Information
Version1.0
Creation date2010-04-08 22:04:44 UTC
Update date2020-02-24 19:11:08 UTC
Primary IDFDB000843
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hydroxy-4-methoxybenzoic acid
Description2-hydroxy-4-methoxybenzoic acid belongs to P-methoxybenzoic acids and derivatives class of compounds. Those are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 2-hydroxy-4-methoxybenzoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-hydroxy-4-methoxybenzoic acid can be found in evening primrose, which makes 2-hydroxy-4-methoxybenzoic acid a potential biomarker for the consumption of this food product.
CAS Number2237-36-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Hydroxy-4-methoxybenzoic aciddb_source
2-Hydroxyanisic aciddb_source
4-Methoxysalicylic aciddb_source
Predicted PropertiesNot Available
Chemical FormulaC8H8O4
IUPAC name
InChI IdentifierInChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChI KeyMRIXVKKOHPQOFK-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=C(C=C1)C(O)=O
Average Molecular Weight168.1467
Monoisotopic Molecular Weight168.042258744
Classification
ClassificationNot classified
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 57.14%; H 4.80%; O 38.06%DFC
Melting PointMp 159-161° (157°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa1 3.31 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID75231
Pubchem Substance IDNot Available
ChEBI ID545919
Phenol-Explorer ID442
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBJR86-E:BJR90-B
EAFUS IDNot Available
Dr. Duke ID2-HYDROXY-4-METHOXYBENZOIC-ACID
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).