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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:47 UTC
Update Date2023-02-21 17:18:57 UTC
HMDB IDHMDB0029650
Secondary Accession Numbers
  • HMDB29650
Metabolite Identification
Common NameMethyl 2,4,6-trihydroxybenzoate
DescriptionMethyl 2,4,6-trihydroxybenzoate belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on Methyl 2,4,6-trihydroxybenzoate.
Structure
Data?1676999936
Synonyms
ValueSource
Methyl 2,4,6-trihydroxybenzoic acidGenerator
2,4,6-Trihydroxybenzoic acid methyl esterHMDB
Benzoic acid, 2,4,6-trihydroxy-, methyl esterHMDB
Chemical FormulaC8H8O5
Average Molecular Weight184.1461
Monoisotopic Molecular Weight184.037173366
IUPAC Namemethyl 2,4,6-trihydroxybenzoate
Traditional Namemethyl 2,4,6-trihydroxybenzoate
CAS Registry Number3147-39-5
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 KeyAQDIJIAUYXOCGX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Trihydroxybenzoic acid
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • O-hydroxybenzoic acid ester
  • Benzoate ester
  • Salicylic acid or derivatives
  • Benzenetriol
  • Phloroglucinol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point174 - 176 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7893 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.19 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.03 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.24131661259
DarkChem[M-H]-139.01531661259
DeepCCS[M+H]+140.21630932474
DeepCCS[M-H]-137.85830932474
DeepCCS[M-2H]-173.09230932474
DeepCCS[M+Na]+148.55230932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2,4,6-trihydroxybenzoateCOC(=O)C1=C(O)C=C(O)C=C1O2637.2Standard polar33892256
Methyl 2,4,6-trihydroxybenzoateCOC(=O)C1=C(O)C=C(O)C=C1O1698.7Standard non polar33892256
Methyl 2,4,6-trihydroxybenzoateCOC(=O)C1=C(O)C=C(O)C=C1O1772.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl 2,4,6-trihydroxybenzoate,1TMS,isomer #1COC(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C1776.6Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,1TMS,isomer #2COC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O1736.7Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,2TMS,isomer #1COC(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C1818.9Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,2TMS,isomer #2COC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C1795.9Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,3TMS,isomer #1COC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C1892.1Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,1TBDMS,isomer #1COC(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C2046.5Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,1TBDMS,isomer #2COC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O2001.3Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,2TBDMS,isomer #1COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C2296.6Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,2TBDMS,isomer #2COC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2227.2Semi standard non polar33892256
Methyl 2,4,6-trihydroxybenzoate,3TBDMS,isomer #1COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2505.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 2,4,6-trihydroxybenzoate EI-B (Non-derivatized)splash10-0uk9-2900000000-a967a5daaac430383f142017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2,4,6-trihydroxybenzoate EI-B (Non-derivatized)splash10-0uk9-2900000000-a967a5daaac430383f142018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2,4,6-trihydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0900000000-2798da3878f5d63310822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2,4,6-trihydroxybenzoate GC-MS (3 TMS) - 70eV, Positivesplash10-00tr-3119000000-0680a50c15eddb0ef2a32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2,4,6-trihydroxybenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2,4,6-trihydroxybenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 10V, Positive-QTOFsplash10-000i-0900000000-6ce5e1aa5e3d6729c0402015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 20V, Positive-QTOFsplash10-0f79-0900000000-e322599533187b0252e02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 40V, Positive-QTOFsplash10-0udi-2900000000-6055c84c942293700d8c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 10V, Negative-QTOFsplash10-001i-0900000000-fd37c5e80325010cd9142015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 20V, Negative-QTOFsplash10-001i-0900000000-a8423b90c809fbc3fe802015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 40V, Negative-QTOFsplash10-0uec-5900000000-bc6fb289d3efa953582f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 10V, Positive-QTOFsplash10-0udr-0900000000-3459c2626af171f926d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 20V, Positive-QTOFsplash10-0udi-2900000000-4274ab1e887df30a2b6f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 40V, Positive-QTOFsplash10-0uxr-9500000000-541c6bafe234efb71cbe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 10V, Negative-QTOFsplash10-001i-0900000000-5d337819060453db37ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 20V, Negative-QTOFsplash10-004i-0900000000-1c2aa8271d2c4dd0305d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2,4,6-trihydroxybenzoate 40V, Negative-QTOFsplash10-0006-9100000000-b70872a1aca1662b2a442021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000824
KNApSAcK IDNot Available
Chemspider ID69065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1502251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .