RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137403
RefMet name	Alloxanoic acid
Alternative name	Alloxanoic acid 4tms NIST
Systematic name	4-hydroxy-2,5-diketo-imidazolidine-4-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	160.012023 (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	C4H4N2O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71594 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H4N2O5/c7-1-4(11,2(8)9)6-3(10)5-1/h11H,(H,8,9)(H2,5,6,7,10)
InChIKey	BXTYRIKKNHXERN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1(=O)C(C(=O)O)(NC(=O)N1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Imidazolidines
Sub Class	Hydantoins
Distribution of Alloxanoic acid 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 Alloxanoic acid
External Links
Pubchem CID	94146
ChEBI ID	166539
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)