RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0071749
RefMet name	CAIR
Systematic name	5'-phosphoribosyl-4-carboxy-5-aminoimidazole
Synonyms	PubChem Synonyms
Exact mass	339.046770 (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	C9H14N3O9P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201114 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	XFVULMDJZXYMSG-ZIYNGMLESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc(c2N)C(=O)O)O1)O)O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Imidazoles
Sub Class	Imidazole ribonucleosides and ribonucleotides
Distribution of CAIR 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 CAIR
External Links
Pubchem CID	165388
ChEBI ID	28413
KEGG ID	C04751
HMDB ID	HMDB0006273
Chemspider ID	144983
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 CAIR

Rxn ID	KEGG Reaction	Enzyme
R04209	1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate <=> Aminoimidazole ribotide + CO2	1-(5-phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate carboxy-lyase
R04591	ATP + 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate + L-Aspartate <=> ADP + Orthophosphate + 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole	1-(5-Phosphoribosyl)-5-amino-4-carboxyimidazole:L-aspartate ligase (ADP-forming)

Table of KEGG human pathways containing CAIR

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	2