Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:41 UTC
Update Date2022-03-07 02:55:51 UTC
HMDB IDHMDB0038627
Secondary Accession Numbers
  • HMDB38627
Metabolite Identification
Common NameEthyl 3,4,5-trimethoxybenzoate
DescriptionEthyl 3,4,5-trimethoxybenzoate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review a significant number of articles have been published on Ethyl 3,4,5-trimethoxybenzoate.
Structure
Data?1563863230
Synonyms
ValueSource
Ethyl 3,4,5-trimethoxybenzoic acidGenerator
Chemical FormulaC12H16O5
Average Molecular Weight240.2524
Monoisotopic Molecular Weight240.099773622
IUPAC Nameethyl 3,4,5-trimethoxybenzoate
Traditional Nameethyl 3,4,5-trimethoxybenzoate
CAS Registry Number6178-44-5
SMILES
CCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1
InChI Identifier
InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
InChI KeyUEOFNBCUGJADBM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic acid and derivatives
Alternative Parents
Substituents
  • Gallic acid or derivatives
  • M-methoxybenzoic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point50 - 51 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility732 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP2.29ALOGPS
logP1.86ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.22 m³·mol⁻¹ChemAxon
Polarizability25.11 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]+157.82231661259
DarkChem[M-H]-157.85631661259
DeepCCS[M+H]+155.97830932474
DeepCCS[M-H]-153.6230932474
DeepCCS[M-2H]-186.50630932474
DeepCCS[M+Na]+162.07230932474
AllCCS[M+H]+154.032859911
AllCCS[M+H-H2O]+150.332859911
AllCCS[M+NH4]+157.432859911
AllCCS[M+Na]+158.432859911
AllCCS[M-H]-156.732859911
AllCCS[M+Na-2H]-157.232859911
AllCCS[M+HCOO]-157.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 3,4,5-trimethoxybenzoateCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C12724.5Standard polar33892256
Ethyl 3,4,5-trimethoxybenzoateCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C11791.0Standard non polar33892256
Ethyl 3,4,5-trimethoxybenzoateCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C11802.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2910000000-f6805ed2eaa4b9523c7d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 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 - Ethyl 3,4,5-trimethoxybenzoate 10V, Positive-QTOFsplash10-0006-0090000000-70d1a2ef6f9b5eecff572016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Positive-QTOFsplash10-0006-1290000000-925308de6cc68ced69702016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Positive-QTOFsplash10-001i-3910000000-1032d3549f81815a3b332016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 10V, Negative-QTOFsplash10-000i-0090000000-18318ae62f696ff209cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Negative-QTOFsplash10-000i-0690000000-eede7aa1e142a125e2972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Negative-QTOFsplash10-0fb9-3910000000-2c11fe9de0358841f3652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 10V, Negative-QTOFsplash10-000i-0090000000-e32943791c00d76f48062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Negative-QTOFsplash10-03xr-0690000000-f2052f1c4268808bd80f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Negative-QTOFsplash10-0159-8900000000-7c4093f8ce10b19fd3292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 10V, Positive-QTOFsplash10-0006-0390000000-903a949fba0e93f283ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 20V, Positive-QTOFsplash10-00kf-0690000000-282b7c9b6208b818bcf02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3,4,5-trimethoxybenzoate 40V, Positive-QTOFsplash10-1001-3900000000-8c142e8d68bf6558c1142021-09-24Wishart 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 IDFDB018021
KNApSAcK IDNot Available
Chemspider ID201389
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound231162
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1869961
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.. .