Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	130644
Common Name:	3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoic Acid
Systematic Name:	3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic 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:	KSEBMYQBYZTDHS-UHFFFAOYSA-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(ccc1O)C=CC(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	709
HMDB ID:	HMDB0125096
CHEMBL ID:	CHEMBL3185646
Plant Metabolite Hub(Pmhub):	MS000000363

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.