| Common Name |
Methyl 2,4,6-trihydroxybenzoate
| Description |
Methyl 2,4,6-trihydroxybenzoate is found in onion-family vegetables. Methyl 2,4,6-trihydroxybenzoate is isolated from onion skinMethyl 2,4,6-trihydroxybenzoate belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29650 (Methyl 2,4,6-trihydroxybenzoate)
| Synonyms |
| Value |
Source |
2,4,6-Trihydroxybenzoic acid methyl esterHMDB
Benzoic acid, 2,4,6-trihydroxy-, methyl esterHMDB
| Chemical Formlia |
C8H8O5
| Average Molecliar Weight |
184.1461
| Monoisotopic Molecliar Weight |
184.037173366
| IUPAC Name |
methyl 2,4,6-trihydroxybenzoate
| Traditional Name |
methyl 2,4,6-trihydroxybenzoate
| CAS Registry Number |
3147-39-5
| SMILES |
COC(=O)C1=C(O)C=C(O)C=C1O
| InChI Identifier |
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
| InChI Key |
AQDIJIAUYXOCGX-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Benzoic acids and derivatives
| Direct Parent |
Hydroxybenzoic acid derivatives
| Alternative Parents |
Salicylic acid and derivatives
Benzoic acid esters
Phloroglucinols and derivatives
Benzylethers
Benzoyl derivatives
Vinylogous acids
Methyl esters
Polyols
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Trihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Phloroglucinol derivative
Benzylether
Benzenetriol
Benzoyl
Phenol
Vinylogous acid
Methyl ester
Polyol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point174 – 176 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility5.19 mg/mLALOGPS
logP0.93ALOGPS
logP2.37ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.67ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.03 m3·mol-1ChemAxon
Polarizability16.82 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-000i-0900000000-6ce5e1aa5e3d6729c040View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0f79-0900000000-e322599533187b0252e0View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0udi-2900000000-6055c84c942293700d8cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-001i-0900000000-fd37c5e80325010cd914View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-001i-0900000000-a8423b90c809fbc3fe80View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0uec-5900000000-bc6fb289d3efa953582fView in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000824
| KNApSAcK ID |
Not Available
| Chemspider ID |
69065
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29650
| Metagene Link |
HMDB29650
| METLIN ID |
Not Available
| PubChem Compound |
76600
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Elafibranor
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 24551172