RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136003
RefMet name	SAICAR
Systematic name	5'-phosphoribosyl-4 (N- succinocarboxamide)-5-aminoimidazole
Synonyms	PubChem Synonyms
Exact mass	454.073709 (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	C13H19N4O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37432 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1 -2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
InChIKey	NAQGHJTUZRHGAC-ZZZDFHIKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)NC(=O)c1c(N)n(cn1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)C(=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 SAICAR 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 SAICAR
External Links
Pubchem CID	160666
ChEBI ID	18319
KEGG ID	C04823
HMDB ID	HMDB0000797
Chemspider ID	141175
MetaCyc ID	P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE
EPA CompTox	DTXCID90219149
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 SAICAR

Rxn ID	KEGG Reaction	Enzyme
R04559	1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole <=> Fumarate + 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide	1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole AMP-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 SAICAR

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	2