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 [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
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)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	182.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.76 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	1.61
Molar Refractivity:	51.22
Fraction sp3 Carbons:	0.30
sp3 Carbons:	3

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