Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37518
Common Name:	Isoferulic acid
Systematic Name:	(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
RefMet Name:	Isoferulic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.0579 (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:	C10H10O4
InChIKey:	QURCVMIEKCOAJU-HWKANZROSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1ccc(/C=C/C(=O)O)cc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	736186
CHEBI ID:	27794
HMDB ID:	HMDB0000955
KEGG ID:	C10470
Chemspider ID:	643318
METLIN ID:	5901
BMRB ID:	bmse000618
NP-MRD ID(NMR):	NP0001157
EPA CompTox DB:	DTXCID50810954
Plant Metabolite Hub(Pmhub):	MS000000126
PhytoHub ID:	PHUB000622

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.