RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136075
RefMet name	Allantoic acid
Systematic name	2,2-bis(carbamoylamino)acetic acid
Synonyms	PubChem Synonyms
Exact mass	176.054556 (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	C4H8N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37664 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
InChIKey	NUCLJNSWZCHRKL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(=O)O)(NC(=O)N)NC(=O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Allantoic 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 Allantoic acid
External Links
Pubchem CID	203
ChEBI ID	30837
KEGG ID	C00499
HMDB ID	HMDB0001209
Chemspider ID	198
MetaCyc ID	ALLANTOATE
Spectral data for Allantoic acid 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)

Table of KEGG reactions in human pathways involving Allantoic acid

Rxn ID	KEGG Reaction	Enzyme
R02422	Allantoate + H2O <=> (S)-Ureidoglycolate + Urea	Allantoate amidinohydrolase

Table of KEGG human pathways containing Allantoic acid

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	1