Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45655
Common Name:	Sinapic acid
Systematic Name:	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
RefMet Name:	Sinapic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	224.0685 (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:	C11H12O5
InChIKey:	PCMORTLOPMLEFB-ONEGZZNKSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Hydroxycinnamic acids [C0002503]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(/C=C/C(=O)O)cc(c1O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637775
CHEBI ID:	15714
HMDB ID:	HMDB0032616
KEGG ID:	C00482
Chemspider ID:	553361
BMRB ID:	bmse010209
Plant Metabolite Hub(Pmhub):	MS000000834
PhytoHub ID:	PHUB000638

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	206.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.99 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	1.51
Molar Refractivity:	57.88
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