Coniferyl aldehyde (CHEM023785)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:17:35 UTC
Update Date2016-11-09 01:17:46 UTC
Accession NumberCHEM023785
Identification
Common NameConiferyl aldehyde
ClassSmall Molecule
DescriptionA member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-ConiferaldehydeChEBI
4-Hydroxy-3-methoxycinnamaldehydeChEBI
FerulaldehydeChEBI
ConiferylaldehydeHMDB
trans-Coniferyl aldehydeHMDB
Coniferyl aldehydeHMDB
Coniferaldehyde, (e)-isomerHMDB
4-HM-CAHMDB
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenalHMDB
(2E)-4-Hydroxy-3-methoxycinnamaldehydeHMDB
(e)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehydeHMDB
(e)-3-(4-Hydroxy-m-methoxyphenyl)prop-2-enalHMDB
(e)-Coniferyl aldehydeHMDB
(e)-FerulaldehydeHMDB
2-Methoxy-4-(3-oxo-1-propenyl)phenolHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenalHMDB
3-(4-Hydroxy-3-methoxyphenyl)acroleinHMDB
3-(4-Hydroxy-3-methoxyphenyl)propenalHMDB
3-Methoxy-4-hydroxycinnamaldehydeHMDB
4-Hydroxy-3-methoxy-trans-cinnamaldehydeHMDB
4-Hydroxy-3-methoxyzimtaldehydeHMDB
e-Coniferyl aldehydeHMDB
Ferulic aldehydeHMDB
Ferulyl aldehydeHMDB
p-ConiferaldehydeHMDB
trans-ConiferaldehydeHMDB
trans-FerulaldehydeHMDB
ConiferaldehydeChEBI
Chemical FormulaC10H10O3
Average Molecular Mass178.185 g/mol
Monoisotopic Mass178.063 g/mol
CAS Registry Number458-36-6
IUPAC Name(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Traditional Nameconiferaldehyde
SMILESCOC1=C(O)C=CC(\C=C\C=O)=C1
InChI IdentifierInChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChI KeyDKZBBWMURDFHNE-NSCUHMNNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Ether
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP2.22ALOGPS
logP1.52ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.58 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-016s-2690000000-7abfc1522df042195df1Spectrum
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-014j-2590000000-15150b461f11e1bda607Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-0900000000-4b53a2043e1f6361ead3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-3490000000-291245f9f1446b7afd79Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, negativesplash10-03di-0900000000-6c2a7a0531034adf8290Spectrum
LC-MS/MSLC-MS/MS Spectrum - QqQ , negativesplash10-057s-5900000000-e89c099446aa74be7c96Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03di-0900000000-7b80dcf0094aa63ca75bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-03di-0900000000-5269ab263ce2866a641eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-004i-0900000000-2b779b926f340903cad1Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-004i-0900000000-301d7715047dc88a5a66Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-fd74f798197f8c41c8cfSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-4d84958e29c52e3ad7f6Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-90b7a81ccb87e96dad92Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-01t9-0900000000-ca697fdea4565b92a065Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-b0a89ce7845b2b772760Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-03di-0900000000-f609a421fe5401603d8eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0900000000-c7acb184b1ece678970cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-03di-0900000000-d7faae10b67c4b6ad550Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-03di-0900000000-fa98822c26813b20eb48Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-03di-0900000000-2699361ff14e46345bd1Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-0900000000-aa63c790e4045944fa23Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-0a4i-1900000000-354a8d9c9964f449f9ceSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-835ff9c3f6f4106a050eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-f2939852cbb8814c200bSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0900000000-de0343758e07e8cb76bdSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03e9-0900000000-b98e256b4fd86bee0a4eSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-0900000000-5ac9c74db82f0c4b5036Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0900000000-f0610c778b3cafedb7cdSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, positivesplash10-00mn-2900000000-992c99004e6fde552d97Spectrum
MSMass Spectrum (Electron Ionization)splash10-004r-6900000000-a86325dd1576b3f48775Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0141782
FooDB IDFDB001513
Phenol Explorer ID630
KNApSAcK IDC00002728
BiGG IDNot Available
BioCyc IDCONIFERYL-ALDEHYDE
METLIN IDNot Available
PDB IDCIY
Wikipedia LinkConiferyl_aldehyde
Chemspider ID4444167
ChEBI ID16547
PubChem Compound ID5280536
Kegg Compound IDC02666
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22034160
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22466741
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23302528
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23725839
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24010325
6. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743.
7. Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5.