Showing metabocard for Coniferyl alcohol (BMDB0095968)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:01 UTC
Update Date2020-04-22 18:55:14 UTC
BMDB IDBMDB0095968
Secondary Accession Numbers
  • BMDB95968
Metabolite Identification
Common NameConiferyl alcohol
DescriptionConiferyl alcohol, also known as (e)-coniferol or trans-coniferol, 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. Coniferyl alcohol exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Coniferyl alcohol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-ConiferolChEBI
4-(3-Hydroxy-1-propenyl)-2-methoxyphenolChEBI
4-[(1E)-3-Hydroxy-1-propenyl]-2-methoxyphenolChEBI
trans-ConiferolChEBI
trans-Coniferyl alcoholChEBI
ConiferolKegg
(e) 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
3-(4-Hydroxy-3-methoxyphenyl)allyl alcoholHMDB
4-((1E)-3-Hydroxy-1-propenyl)-2-methoxyphenolHMDB
4-(3-Hydroxy-1-propenyl)-2-methoxy-phenolHMDB
4-Hydroxy-3-methoxycinnamic alcoholHMDB
4-Hydroxy-3-methoxycinnamyl alcoholHMDB
4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenolHMDB
Coniferyl-alcoholHMDB
Coniferylic alcoholHMDB
e-Coniferyl alcoholHMDB
gamma-HydroxyisoeugenolHMDB
p-Hydroxy-m-methoxycinnamyl alcoholHMDB
(e)-4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenolHMDB
(e)-Coniferyl alcoholHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenolHMDB
3-(p-Hydroxy-m-methoxyphenyl)-2-propen-1-olHMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenolHMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenolHMDB
4-[(e)-3-Hydroxy-1-propenyl]-2-methoxyphenolHMDB
trans-3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
Γ-hydroxyisoeugenolHMDB
Coniferyl alcoholChEBI
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
Traditional Nameconiferyl alcohol
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\CO)=CC=C1O
InChI Identifier
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
InChI KeyJMFRWRFFLBVWSI-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
  • Cinnamyl alcohol
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
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
logP1.51ALOGPS
logP1.35ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.64 m³·mol⁻¹ChemAxon
Polarizability19.28 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 (2 TMS)splash10-0udl-2892000000-8e09702bbe43408dea53View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udl-1971000000-58a2f40e1a35d994d8ceView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udl-2892000000-8e09702bbe43408dea53View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1971000000-886be2fff2ae0775e29aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w3a-0900000000-c3f5aeffcba96abe41daView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0kp0-8194000000-8bc8f9ae4a3bf62fa091View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-f6bbbda70bec57d54aaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ei-1900000000-3d071a468ccb93b13a93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-7900000000-90868b3f0a488e617d4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-c729b8f0720bcdcdde7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-4dbcd2c4d0c5f7bf5419View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-3900000000-4d122ceec54b7f8cab5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-074bf952f4105e8f10d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-494e5e2f6e97fd314483View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-2900000000-4533325c29a82a96f32bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-e7b51828e724301da666View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-73c4d6f6f4b8b6f0cbb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-70c7e7ed6d9cf3dbdcbfView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0f80-9700000000-1f147bafa37d424b58e0View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012915
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015496
KNApSAcK IDC00000614
Chemspider ID1266063
KEGG Compound IDC00590
BioCyc IDCONIFERYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkConiferyl_alcohol
METLIN IDNot Available
PubChem Compound1549095
PDB IDN7I
ChEBI ID17745
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available