Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37506
Common Name:	trans-Cinnamic acid
Systematic Name:	(2E)-3-phenylprop-2-enoic acid
RefMet Name:	trans-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-VOTSOKGWSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Cinnamic acids
ClassyFire direct parent:	Cinnamic acids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)/C=C/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	444539
CHEBI ID:	35697
HMDB ID:	HMDB0000930
KEGG ID:	C00423
Chemspider ID:	392447
METLIN ID:	5880
BMRB ID:	bmse000124
NP-MRD ID(NMR):	NP0001281
EPA CompTox DB:	DTXCID002489
Plant Metabolite Hub(Pmhub):	MS000001006
PhytoHub ID:	PHUB000586

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	145.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	1.78
Molar Refractivity:	43.11
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.