RefMet Compound Details

RefMet ID	RM0136003
MW structure	37432 (View MW Metabolite Database details)
RefMet name	SAICAR
Systematic name	5'-phosphoribosyl-4 (N- succinocarboxamide)-5-aminoimidazole
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)
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
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
Super Class	Nucleic acids
Main Class	Imidazoles
Sub Class	Imidazole ribonucleosides and ribonucleotides
Pubchem CID	160666
ChEBI ID	18319
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