Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42134
Common Name:	Coniferyl alcohol
Systematic Name:	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
RefMet Name:	Coniferyl alcohol
Synonyms:	[PubChem Synonyms]
Exact Mass:	180.0786 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H12O3
InChIKey:	JMFRWRFFLBVWSI-NSCUHMNNSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(/C=C/CO)ccc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1549095
CHEBI ID:	17745
HMDB ID:	HMDB0012915
KEGG ID:	C00590
Chemspider ID:	1266063
BMRB ID:	bmse010285
MetaCyc ID:	CONIFERYL-ALCOHOL
Natural Products Atlas ID:	NP019705
NP-MRD ID(NMR):	NP0001752
EPA CompTox DB:	DTXCID7040447
Plant Metabolite Hub(Pmhub):	MS000016258

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y