RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136389
RefMet name	Coniferyl alcohol
Systematic name	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
Synonyms	PubChem Synonyms
Exact mass	180.078645 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H12O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42134 (Download molfile/View MW Metabolite Database details)
InChI	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+
InChIKey	JMFRWRFFLBVWSI-NSCUHMNNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(/C=C/CO)ccc1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Coniferyl alcohol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Coniferyl alcohol
External Links
Pubchem CID	1549095
ChEBI ID	17745
KEGG ID	C00590
HMDB ID	HMDB0012915
Chemspider ID	1266063
MetaCyc ID	CONIFERYL-ALCOHOL
EPA CompTox	DTXCID7040447
NPAtlas DB	NP019705
Spectral data for Coniferyl alcohol standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Coniferyl alcohol

Rxn ID	KEGG Reaction	Enzyme
R02596	Coniferyl alcohol <=> Guaiacyl lignin	Donor:hydrogen-peroxide oxidoreductase

Table of KEGG human pathways containing Coniferyl alcohol

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1