Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50538
Common Name:	Coniferyl aldehyde
Systematic Name:	3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
RefMet Name:	Coniferyl aldehyde
Synonyms:	coniferyl aldehyde [PubChem Synonyms]
Exact Mass:	178.0630 (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:	C10H10O3
InChIKey:	DKZBBWMURDFHNE-NSCUHMNNSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(/C=C/C=O)ccc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280536
CHEBI ID:	16547
HMDB ID:	HMDB0141782
KEGG ID:	C02666
BMRB ID:	bmse010076
MetaCyc ID:	CONIFERYL-ALDEHYDE
Natural Products Atlas ID:	NP000767
NP-MRD ID(NMR):	NP0001753
Plant Metabolite Hub(Pmhub):	MS000008107
PhytoHub ID:	PHUB000607

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	171.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.53 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	1.61
Molar Refractivity:	49.76
Fraction sp3 Carbons:	0.10
sp3 Carbons:	1

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