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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:47 UTC
Update Date2021-10-13 06:01:57 UTC
HMDB IDHMDB0029648
Secondary Accession Numbers
  • HMDB29648
Metabolite Identification
Common Name2,4,5-Trimethoxybenzaldehyde
Description2,4,5-Trimethoxybenzaldehyde, also known as TMBZ or asaraldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,4,5-Trimethoxybenzaldehyde has been detected, but not quantified, in several different foods, such as carrots, herbs and spices, root vegetables, and wild carrots. This could make 2,4,5-trimethoxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
Data?1582753446
Synonyms
ValueSource
TMBZMeSH
2,4,5-Trimethoxy benzaldehydeHMDB
2,4,5-Trimethoxy-benzaldehydHMDB
2,4,5-Trimethoxy-benzaldehydeHMDB
2,4,5-Trimethoxybenzaldehyde, 9ci, 8ciHMDB
2,4,5-TrimethoxybenzaldheydeHMDB
3,4, 6-TrimethoxybenzaldehydeHMDB
3,4,6-TrimethoxybenzaldehydeHMDB
AsaraldehydeHMDB
AsaronaldehydeHMDB
AsarylaldehydeHMDB
AzarylaldehydeHMDB
GazarinHMDB
Chemical FormulaC10H12O4
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
IUPAC Name2,4,5-trimethoxybenzaldehyde
Traditional Name2,4,5-trimethoxybenzaldehyde
CAS Registry Number4460-86-0
SMILES
COC1=CC(OC)=C(OC)C=C1C=O
InChI Identifier
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
InChI KeyIAJBQAYHSQIQRE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point114 °CNot Available
Boiling Point334.00 to 335.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2716 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.634 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available138.32http://allccs.zhulab.cn/database/detail?ID=AllCCS00000902
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP10(1.46) g/LALOGPS
logP10(1.21) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.03 m³·mol⁻¹ChemAxon
Polarizability19.78 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]+145.4531661259
DarkChem[M-H]-145.56231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,5-TrimethoxybenzaldehydeCOC1=CC(OC)=C(OC)C=C1C=O2616.7Standard polar33892256
2,4,5-TrimethoxybenzaldehydeCOC1=CC(OC)=C(OC)C=C1C=O1572.9Standard non polar33892256
2,4,5-TrimethoxybenzaldehydeCOC1=CC(OC)=C(OC)C=C1C=O1739.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,5-Trimethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-2900000000-35233ece3a62ad8a35d22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,5-Trimethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-4900000000-662e5b21287ffac892462015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde DI-ESI-qTof , Positive-QTOFsplash10-00kr-0900000000-d9d3fcc4abd8923984cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde LC-ESI-qTof , Positive-QTOFsplash10-00dr-1900000000-07ddc3ea392f7b2e02dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde Linear Ion Trap , positive-QTOFsplash10-0v4i-0890000000-3de28a9b3adce65468e22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde , positive-QTOFsplash10-00dr-1900000000-07ddc3ea392f7b2e02dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 40V, Positive-QTOFsplash10-00di-0900000000-ce5c946a2462816dd6642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 15V, Positive-QTOFsplash10-00kb-0900000000-5962b70336db75978f972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 20V, Positive-QTOFsplash10-000i-0900000000-668562cd98ced84d6e4f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 10V, Positive-QTOFsplash10-00kb-0900000000-d0986132cdcbfb5383402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 30V, Positive-QTOFsplash10-014j-0900000000-795e38bb9393439ac0602021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 45V, Positive-QTOFsplash10-0fri-0900000000-ed68bccb045f71bf1c6b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 75V, Positive-QTOFsplash10-0079-1900000000-1a464f4bb537ca9f0ee02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 60V, Positive-QTOFsplash10-000i-0900000000-d3a9cdd3b87f42a727012021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 60V, Negative-QTOFsplash10-014i-0900000000-a42d8fcb58c07b171fc72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 75V, Negative-QTOFsplash10-014i-0900000000-57c5023c73fcae020fa12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 45V, Negative-QTOFsplash10-014i-0900000000-c078b44e474abe35e8bd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 90V, Positive-QTOFsplash10-022i-4900000000-b492f1f12eef42776a972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 15V, Negative-QTOFsplash10-03di-0900000000-59950d21635fac2550492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 30V, Negative-QTOFsplash10-0002-0900000000-d0cf99236d2033e2c9952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 90V, Negative-QTOFsplash10-014i-2900000000-5ea7ee450ca95d0711eb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-feb0d1ef26e29da05c1f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 20V, Positive-QTOFsplash10-0002-0900000000-200a79385d3c50f3bff52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 40V, Positive-QTOFsplash10-1010-1900000000-1c32fe7293f3e653cc052016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-9745902f80ca746e5fdf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-a3c6e5ed373dd3ea07632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,5-Trimethoxybenzaldehyde 40V, Negative-QTOFsplash10-052b-7900000000-df74e3367cbf562056132016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB000819
KNApSAcK IDC00036456
Chemspider ID19331
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20525
PDB IDNot Available
ChEBI ID745413
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011321
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.. .