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
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Hydroxycinnamic acids and derivatives
ClassyFire direct parent:	Hydroxycinnamic acids
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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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

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.