RefMet Compound Details

RefMet ID	RM0136107
MW structure	37843 (View MW Metabolite Database details)
RefMet name	AICAR-P
Alternative name	AICA ribonucleotide
Systematic name	5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc(c2N)C(=O)N)O1)O)O)OP(=O)(O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	338.062754 (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	C9H15N4O8P	View other entries in RefMet with this formula
InChI	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19) /t3-,5-,6-,9-/m1/s1
InChIKey	NOTGFIUVDGNKRI-UUOKFMHZSA-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	65110
ChEBI ID	18406
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving AICAR-P

Rxn ID	KEGG Reaction	Enzyme
R04378	1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide + Diphosphate <=> 5-Amino-4-imidazolecarboxyamide + 5-Phospho-alpha-D-ribose 1-diphosphate	1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide:pyrophosphate phosphoribosyltransferase
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
R04560	10-Formyltetrahydrofolate + 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide <=> Tetrahydrofolate + 1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide	10-Formyltetrahydrofolate:5'-phosphoribosyl-5-amino-4-imidazolecarboxamide formyltransferase
R06975	Formate + ATP + 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide <=> ADP + Orthophosphate + 1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide	formate:5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide ligase (ADP-forming)

Table of KEGG human pathways containing AICAR-P

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	3
hsa00670	One carbon pool by folate	1
hsa01100	Metabolic pathways	1