Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69946
Common Name:	Methyl cinnamate
Systematic Name:	methyl (E)-3-phenylprop-2-enoate
RefMet Name:	Methyl cinnamate
Synonyms:	Methyl 3-phenylacrylate; Methyl cinnamylate; Cinnamic acid methyl ester; Methyl 3-phenylpropenoate; CINNAMIC ACID, METHYL ESTER [PubChem Synonyms]
Exact Mass:	162.0681 (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:	C10H10O2
InChIKey:	CCRCUPLGCSFEDV-BQYQJAHWSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Cinnamic acid esters [C0003480]
ClassyFire direct parent:	Cinnamic acid esters [C0003480]
MoNA MS spectra:	View MS spectra
SMILES:	COC(=O)/C=C/c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637520
HMDB ID:	HMDB0303905
KEGG ID:	C06358
MetaCyc ID:	CPD-6421
EPA CompTox DB:	DTXCID5028118
Plant Metabolite Hub(Pmhub):	MS000004303

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