RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042693
RefMet name	Quinone
Systematic name	cyclohexa-2,5-diene-1,4-dione
Synonyms	PubChem Synonyms
Exact mass	108.021130 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38307 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey	AZQWKYJCGOJGHM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1=CC(=O)C=CC1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Benzoquinones
Distribution of Quinone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Quinone
External Links
Pubchem CID	4650
ChEBI ID	16509
KEGG ID	C00472
HMDB ID	HMDB0003364
Chemspider ID	4489
MetaCyc ID	P-BENZOQUINONE
EPA CompTox	DTXCID40145
Spectral data for Quinone standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)