Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49221
Common Name:	(E)-3-(4-Hydroxyphenyl)-2-propenal
Systematic Name:	(2E)-3-(4-hydroxyphenyl)prop-2-enal
RefMet Name:	(E)-3-(4-Hydroxyphenyl)-2-propenal
Synonyms:	[PubChem Synonyms]
Exact Mass:	148.0524 (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:	C9H8O2
InChIKey:	CJXMVKYNVIGQBS-OWOJBTEDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamaldehydes [C0000029]
ClassyFire subclass:	Cinnamaldehydes [C0000029]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=C\c1ccc(cc1)O)/C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	641301
HMDB ID:	HMDB0040986
KEGG ID:	C05608
Chemspider ID:	556592
BMRB ID:	bmse010084
MetaCyc ID:	COUMARALDEHYDE
NP-MRD ID(NMR):	NP0002815
Plant Metabolite Hub(Pmhub):	MS000014128

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