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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:47 UTC
Update Date2019-07-23 06:04:33 UTC
HMDB IDHMDB0029648
Secondary Accession Numbers
  • HMDB29648
Metabolite Identification
Common Name2,4,5-Trimethoxybenzaldehyde
Description2,4,5-Trimethoxybenzaldehyde is found in carrot. 2,4,5-Trimethoxybenzaldehyde is a constituent of bitter principle of carrot seeds (Daucus carota) and sweetflag (Acorus calamus)
Structure
Data?1563861873
Synonyms
ValueSource
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
TMBZMeSH
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
DescriptionThis compound 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

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point114 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP1.46ALOGPS
logP1.21ChemAxon
logS-2.2ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-2900000000-35233ece3a62ad8a35d2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-00kr-0900000000-d9d3fcc4abd8923984ccJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00dr-1900000000-07ddc3ea392f7b2e02ddJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0v4i-0890000000-3de28a9b3adce65468e2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00dr-1900000000-07ddc3ea392f7b2e02ddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-feb0d1ef26e29da05c1fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-200a79385d3c50f3bff5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1010-1900000000-1c32fe7293f3e653cc05JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-9745902f80ca746e5fdfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a3c6e5ed373dd3ea0763JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-7900000000-df74e3367cbf56205613JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-4900000000-662e5b21287ffac89246JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB 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
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.. .