RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159976
RefMet name	Trihydroxypyrazine
Systematic name	5-hydroxy-1,4-dihydropyrazine-2,3-quinone
Synonyms	PubChem Synonyms
Exact mass	128.022193 (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	C4H4N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71910 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H4N2O3/c7-2-1-5-3(8)4(9)6-2/h1H,(H,5,8)(H2,6,7,9)
InChIKey	DZMNWPSOYTUVJQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c([nH]c(=O)c(=O)[nH]1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Diazines
Sub Class	Pyrazines
Distribution of Trihydroxypyrazine 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 Trihydroxypyrazine
External Links
Pubchem CID	20221599
ChEBI ID	166527
MetaCyc ID	CPD-12925
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)