Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38170
Common Name:	3,4,5-Trimethoxycinnamic acid
Systematic Name:	(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
RefMet Name:	3,4,5-Trimethoxycinnamic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	238.0841 (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:	C12H14O5
InChIKey:	YTFVRYKNXDADBI-SNAWJCMRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Coumaric acids and derivatives [C0000059]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(/C=C/C(=O)O)cc(c1OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	735755
CHEBI ID:	228320
HMDB ID:	HMDB0002511
Chemspider ID:	642910
METLIN ID:	6705
BMRB ID:	bmse010224
NP-MRD ID(NMR):	NP0000110
Plant Metabolite Hub(Pmhub):	MS000009509

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	223.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	64.99 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	1.81
Molar Refractivity:	62.77
Fraction sp3 Carbons:	0.25
sp3 Carbons:	3

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