Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38332
Common Name:	Cinnamaldehyde
Systematic Name:	(2E)-3-phenylprop-2-enal
RefMet Name:	Cinnamaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	132.0575 (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:	C9H8O
InChIKey:	KJPRLNWUNMBNBZ-QPJJXVBHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamaldehydes
ClassyFire subclass:	Cinnamaldehydes
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)/C=C/C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637511
CHEBI ID:	16731
HMDB ID:	HMDB0003441
KEGG ID:	C00903
Chemspider ID:	553117
METLIN ID:	6931
BMRB ID:	bmse010257
MetaCyc ID:	CINNAMALDEHYDE
NP-MRD ID(NMR):	NP0000626
EPA CompTox DB:	DTXCID10911537
Plant Metabolite Hub(Pmhub):	MS000006903
PhytoHub ID:	PHUB001673

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	136.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	1.90
Molar Refractivity:	41.54
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.