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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:33:51 UTC
Update Date2022-03-07 02:53:51 UTC
HMDB IDHMDB0033800
Secondary Accession Numbers
  • HMDB33800
Metabolite Identification
Common Name2,4,6-Trimethoxybenzophenone
Description2,4,6-Trimethoxybenzophenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 2,4,6-Trimethoxybenzophenone has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make 2,4,6-trimethoxybenzophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Trimethoxybenzophenone.
Structure
Data?1563862462
Synonyms
ValueSource
MethylhydrocotoinHMDB
Phenyl(2,4,6-trimethoxyphenyl)-methanoneHMDB
Phenyl(2,4,6-trimethoxyphenyl)methanoneHMDB
Chemical FormulaC16H16O4
Average Molecular Weight272.2958
Monoisotopic Molecular Weight272.104859
IUPAC Namephenyl(2,4,6-trimethoxyphenyl)methanone
Traditional Namephenyl(2,4,6-trimethoxyphenyl)methanone
CAS Registry Number3770-80-7
SMILES
COC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C1
InChI Identifier
InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3
InChI KeyKFZFLPQFBYUOHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Aryl-phenylketone
  • Diphenylmethane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Aryl ketone
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Point113 - 115 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility22.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP3.05ALOGPS
logP2.96ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity76.02 m³·mol⁻¹ChemAxon
Polarizability28.45 ųChemAxon
Number of Rings2ChemAxon
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]+163.70431661259
DarkChem[M-H]-165.81431661259
DeepCCS[M+H]+167.12630932474
DeepCCS[M-H]-164.76830932474
DeepCCS[M-2H]-197.65430932474
DeepCCS[M+Na]+173.21930932474
AllCCS[M+H]+162.132859911
AllCCS[M+H-H2O]+158.232859911
AllCCS[M+NH4]+165.632859911
AllCCS[M+Na]+166.732859911
AllCCS[M-H]-166.132859911
AllCCS[M+Na-2H]-165.832859911
AllCCS[M+HCOO]-165.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-TrimethoxybenzophenoneCOC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C13199.6Standard polar33892256
2,4,6-TrimethoxybenzophenoneCOC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C12232.5Standard non polar33892256
2,4,6-TrimethoxybenzophenoneCOC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C12236.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethoxybenzophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0950000000-d874063e0e7d16f8228c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethoxybenzophenone 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 - 2,4,6-Trimethoxybenzophenone 10V, Positive-QTOFsplash10-00di-0190000000-aba62d331043abd3e7d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Positive-QTOFsplash10-05fr-0690000000-2a7e3c2a46aa0d81f7f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Positive-QTOFsplash10-0a4i-2910000000-ebbe472f2d5d55b83b4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 10V, Negative-QTOFsplash10-00di-0190000000-db79793147145a6fe80b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Negative-QTOFsplash10-014i-0930000000-f695a3efa770038b5fd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Negative-QTOFsplash10-02ti-1910000000-ad1fc6420fdc9c1ee4d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 10V, Negative-QTOFsplash10-00di-0090000000-fa0ebf6f8073225621162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Negative-QTOFsplash10-00di-0190000000-c0c66a09c79ce47f4a862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Negative-QTOFsplash10-03g3-3690000000-1df78b339016d24be8e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 10V, Positive-QTOFsplash10-00di-0090000000-be7a06d3a99be6265fa32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Positive-QTOFsplash10-0aba-0930000000-5df546710d77741c2ac82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Positive-QTOFsplash10-004i-9810000000-9f5d285d97f9bbe7d2282021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB011963
KNApSAcK IDC00058102
Chemspider ID69800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77387
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838471
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.. .