Showing metabocard for trans-Coniferylaldehyde (BMDB0062116)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:51:52 UTC
Update Date2020-05-05 18:40:39 UTC
BMDB IDBMDB0062116
Secondary Accession Numbers
  • BMDB62116
Metabolite Identification
Common Nametrans-Coniferylaldehyde
Description(2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal, also known as trans-coniferyl aldehyde or 4-hydroxy-3-methoxycinnamaldehyde, 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 (2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
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 Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Traditional Nameconiferaldehyde
CAS Registry Number458-36-6
SMILES
[H]\C(C=O)=C(\[H])C1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=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
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-016s-2690000000-7abfc1522df042195df1View in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-014j-2590000000-15150b461f11e1bda607View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-0900000000-4b53a2043e1f6361ead3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-3490000000-291245f9f1446b7afd79View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, negativesplash10-03di-0900000000-6c2a7a0531034adf8290View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ , negativesplash10-057s-5900000000-e89c099446aa74be7c96View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03di-0900000000-7b80dcf0094aa63ca75bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-03di-0900000000-5269ab263ce2866a641eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-004i-0900000000-2b779b926f340903cad1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-004i-0900000000-301d7715047dc88a5a66View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-fd74f798197f8c41c8cfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-4d84958e29c52e3ad7f6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-90b7a81ccb87e96dad92View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-01t9-0900000000-ca697fdea4565b92a065View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-b0a89ce7845b2b772760View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-03di-0900000000-f609a421fe5401603d8eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0900000000-c7acb184b1ece678970cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-03di-0900000000-d7faae10b67c4b6ad550View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-03di-0900000000-fa98822c26813b20eb48View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-03di-0900000000-2699361ff14e46345bd1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-0900000000-aa63c790e4045944fa23View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-0a4i-1900000000-354a8d9c9964f449f9ceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-835ff9c3f6f4106a050eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-f2939852cbb8814c200bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0900000000-de0343758e07e8cb76bdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03e9-0900000000-b98e256b4fd86bee0a4eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-0900000000-5ac9c74db82f0c4b5036View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0900000000-f0610c778b3cafedb7cdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, positivesplash10-00mn-2900000000-992c99004e6fde552d97View in MoNA
MSMass Spectrum (Electron Ionization)splash10-004r-6900000000-a86325dd1576b3f48775View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Mammary Gland
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
HMDB IDHMDB0141782
DrugBank IDNot Available
Phenol Explorer Compound ID630
FooDB IDFDB001513
KNApSAcK IDC00002728
Chemspider ID4444167
KEGG Compound IDC02666
BioCyc IDCONIFERYL-ALDEHYDE
BiGG IDNot Available
Wikipedia LinkConiferyl_aldehyde
METLIN IDNot Available
PubChem Compound5280536
PDB IDCIY
ChEBI ID16547
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. [PubMed:23438684 ]