Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52908
Common Name:	Acetosyringone
Systematic Name:	1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
RefMet Name:	Acetosyringone
Synonyms:	4'-Hydroxy-3',5'-dimethoxyacetophenone; 4-hydroxy-3,5-dimethoxyacetophenone; Acetosyringone [PubChem Synonyms]
Exact Mass:	196.0736 (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:	C10H12O4
InChIKey:	OJOBTAOGJIWAGB-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Alkyl-phenylketones
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)c1cc(c(c(c1)OC)O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17198
CHEBI ID:	2404
BMRB ID:	bmse010032
NP-MRD ID(NMR):	NP0002800
EPA CompTox DB:	DTXCID1037147
Plant Metabolite Hub(Pmhub):	MS000001271

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.