Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69947
Common Name:	ETHYL CINNAMATE
Systematic Name:	ethyl (E)-3-phenylprop-2-enoate
RefMet Name:	Ethyl cinnamate
Synonyms:	Ethyl 3-phenylacrylate; Cinnamic acid, ethyl ester; Cinnamic acid ethyl ester; Ethylcinnamate; Ethylcinnamoate [PubChem Synonyms]
Exact Mass:	176.0837 (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:	C11H12O2
InChIKey:	KBEBGUQPQBELIU-CMDGGOBGSA-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]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=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:	637758
CHEBI ID:	4895
HMDB ID:	HMDB0033834
KEGG ID:	C06359
Plant Metabolite Hub(Pmhub):	MS000019104

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	179.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	2.55
Molar Refractivity:	52.60
Fraction sp3 Carbons:	0.18
sp3 Carbons:	2

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