RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118303
RefMet name	Allantoin
Systematic name	(2,5-dioxoimidazolidin-4-yl)urea
Synonyms	PubChem Synonyms
Exact mass	158.043991 (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	C4H6N4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50218 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
InChIKey	POJWUDADGALRAB-SFOWXEAESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	[C@H]1(C(=O)NC(=O)N1)NC(=O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Cyclic ureas
Sub Class	Ureides
Distribution of Allantoin 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 Allantoin
External Links
Pubchem CID	439714
ChEBI ID	15676
KEGG ID	C02350
HMDB ID	HMDB0000462
MetaCyc ID	S-ALLANTOIN
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Allantoin

Rxn ID	KEGG Reaction	Enzyme
R06604	5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate <=> (S)-Allantoin + CO2	5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate carboxy-lyase [(S)-allantoin-forming]

Table of KEGG human pathways containing Allantoin

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	1