Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37312
Common Name:	Cinnamic acid
Systematic Name:	(2Z)-3-phenylprop-2-enoic acid
RefMet Name:	cis-Cinnamic acid
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:	WBYWAXJHAXSJNI-SREVYHEPSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Cinnamic acids [C0002504]
ClassyFire direct parent:	Cinnamic acids [C0002504]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)/C=CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5372954
CHEBI ID:	35699
HMDB ID:	HMDB0000567
KEGG ID:	C10438
Chemspider ID:	10286933
NP-MRD ID(NMR):	NP0000419
EPA CompTox DB:	DTXCID9065316
Plant Metabolite Hub(Pmhub):	MS000001006

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