RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0027534
RefMet name	Sinapyl alcohol
Systematic name	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
Synonyms	PubChem Synonyms
Exact mass	210.089210 (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	C11H14O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42198 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3
InChIKey	LZFOPEXOUVTGJS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(C=CCO)cc(c1O)OC 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 Sinapyl 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 Sinapyl alcohol
External Links
Pubchem CID	5280507
ChEBI ID	28813
KEGG ID	C02325
HMDB ID	HMDB0013070
Chemspider ID	4444145
MetaCyc ID	SINAPYL-ALCOHOL
Spectral data for Sinapyl 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 Sinapyl alcohol

Rxn ID	KEGG Reaction	Enzyme
R03919	Sinapyl alcohol <=> Syringyl lignin	Donor:hydrogen-peroxide oxidoreductase

Table of KEGG human pathways containing Sinapyl alcohol

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1