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Showing Compound Coniferyl alcohol (FDB015496)

Record Information
Version1.0
Creation date2010-04-08 22:11:52 UTC
Update date2019-11-26 03:11:42 UTC
Primary IDFDB015496
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameConiferyl alcohol
DescriptionConiferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbene and coumarin. Gum benzoin contains significant amount of coniferyl alcohol and its esters.; Coniferyl alcohol is an organic compound. This colourless crystalline solid is a phytochemical, one of the monolignols. It is synthetized via the phenylpropanoid biochemical pathway. When copolymerized with related aromatic compounds, coniferyl alcohol forms lignin or lignans. [HMDB]. Coniferyl alcohol is found in many foods, some of which are canada blueberry, eggplant, winged bean, and flaxseed.
CAS Number458-35-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(Z)-Coniferyl alcoholChEMBL
(e) 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-oldb_source
3-(4-Hydroxy-3-methoxyphenyl)allyl alcoholbiospider
4-((1e)-3-Hydroxy-1-propenyl)-2-methoxyphenolHMDB
4-(3-Hydroxy-1-propenyl)-2-methoxy-phenolHMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenolChEBI
4-(3-Hydroxy-1-propenyl)-2-methoxyphenol, 9CIdb_source
4-[(1E)-3-Hydroxy-1-propenyl]-2-methoxyphenolbiospider
4-[(1e)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenolHMDB
4-Hydroxy-3-methoxycinnamic alcoholbiospider
4-Hydroxy-3-methoxycinnamyl alcoholHMDB
Coniferolbiospider
Coniferyl alcoholdb_source
Coniferyl-alcoholHMDB
Coniferylic alcoholbiospider
e-Coniferyl alcoholHMDB
epsilon-Coniferyl alcoholHMDB
gamma-HydroxyisoeugenolHMDB
Lubanoldb_source
p-hydroxy-m-methoxycinnamyl alcoholbiospider
trans-Coniferyl alcoholbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.78 g/LALOGPS
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
Polarizability18.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O3
IUPAC name4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
InChI IdentifierInChI=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-IHWYPQMZSA-N
Isomeric SMILES[H]\C(CO)=C(/[H])C1=CC(OC)=C(O)C=C1
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
Classification
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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 6.71%; O 26.64%DFC
Melting PointMp 78° (74-75°)DFC
Boiling PointBp3 163-165°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa1 9.54 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSConiferyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w2j-0900000000-4ed727af0bc239227923Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-786f39468f83e72f765e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-1900000000-ad266ba4d191e43214b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lzi-7900000000-e74e02e2d05d03236e9b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-364a74211397b47424662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-c561bb4a95480c72c4d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-3900000000-1a442d3f09bb64e590632016-08-03View Spectrum
NMRNot Available
ChemSpider ID1266063
ChEMBL IDCHEMBL501870
KEGG Compound IDC00590
Pubchem Compound ID1549095
Pubchem Substance IDNot Available
ChEBI ID17745
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12915
CRC / DFC (Dictionary of Food Compounds) IDKCV60-K:KCV61-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00043990
HET IDN7I
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDConiferyl_alcohol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Peroxiredoxin-6PRDX6P30041
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.