Showing Compound Card for Coniferaldehyde (CDB005074)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-17 19:06:44 UTC
Updated at2020-11-18 16:39:17 UTC
CannabisDB IDCDB005074
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameConiferaldehyde
Description(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal, also known as 4-hydroxy-3-methoxycinnamaldehyde or coniferaldehyde, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is found, on average, in the highest concentration within sherries (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal has also been detected, but not quantified in, several different foods, such as highbush blueberries, lima beans, chinese cabbages, loquats, and greenthread tea. This could make (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal a potential biomarker for the consumption of these foods. Coniferaldehyde is expected to be in Cannabis as all living plants are known to produce and metabolize it.
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 Weight178.18
Monoisotopic Molecular Weight178.063
IUPAC Name(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Traditional Nameconiferaldehyde
CAS Registry Number20649-42-7
SMILES
COC1=C(O)C=CC(\C=C\C=O)=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
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point80 °CWikipedia
Boiling Point338.8 °CWikipedia
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-004r-6900000000-a86325dd1576b3f487752015-03-01View Spectrum
GC-MSConiferaldehyde, 1 MEOX; 1 TMS, GC-MS Spectrumsplash10-016s-2690000000-7abfc1522df042195df1Spectrum
GC-MSConiferaldehyde, 1 MEOX; 1 TMS, GC-MS Spectrumsplash10-014j-2590000000-15150b461f11e1bda607Spectrum
Predicted GC-MSConiferaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002k-0900000000-4b53a2043e1f6361ead3Spectrum
Predicted GC-MSConiferaldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-3490000000-291245f9f1446b7afd79Spectrum
Predicted GC-MSConiferaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, negativesplash10-03di-0900000000-6c2a7a0531034adf82902020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ , negativesplash10-057s-5900000000-e89c099446aa74be7c962020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03di-0900000000-7b80dcf0094aa63ca75b2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-03di-0900000000-5269ab263ce2866a641e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-004i-0900000000-2b779b926f340903cad12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-004i-0900000000-301d7715047dc88a5a662020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-fd74f798197f8c41c8cf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-4d84958e29c52e3ad7f62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-004i-0900000000-90b7a81ccb87e96dad922020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-01t9-0900000000-ca697fdea4565b92a0652020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-b0a89ce7845b2b7727602020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-03di-0900000000-f609a421fe5401603d8e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0900000000-c7acb184b1ece678970c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-03di-0900000000-d7faae10b67c4b6ad5502020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-03di-0900000000-fa98822c26813b20eb482020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-03di-0900000000-2699361ff14e46345bd12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-0900000000-aa63c790e4045944fa232020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-0a4i-1900000000-354a8d9c9964f449f9ce2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-835ff9c3f6f4106a050e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-03di-0900000000-f2939852cbb8814c200b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0900000000-de0343758e07e8cb76bd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03e9-0900000000-b98e256b4fd86bee0a4e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-0900000000-5ac9c74db82f0c4b50362020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0900000000-f0610c778b3cafedb7cd2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 32V, positivesplash10-00mn-2900000000-992c99004e6fde552d972020-07-21View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0141782
DrugBank IDNot Available
Phenol Explorer Compound ID630
FoodDB 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
General ReferencesNot Available