RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049281
RefMet name	Adenine
Systematic name	7H-purin-6-amine
Synonyms	PubChem Synonyms
Exact mass	135.054495 (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	C5H5N5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37038 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey	GFFGJBXGBJISGV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1nc2c(N)ncnc2[nH]1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Aminopurines
Distribution of Adenine 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 Adenine
External Links
Pubchem CID	190
ChEBI ID	16708
KEGG ID	C00147
HMDB ID	HMDB0000034
Chemspider ID	185
MetaCyc ID	ADENINE
EPA CompTox	DTXCID502557
PhytoHub DB	PHUB001480
Spectral data for Adenine standards
BMRB ID(NMR)	View NMR spectra
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 Adenine

Rxn ID	KEGG Reaction	Enzyme
R00182	AMP + H2O <=> Adenine + D-Ribose 5-phosphate	AMP phosphoribohydrolase
R00190	AMP + Diphosphate <=> Adenine + 5-Phospho-alpha-D-ribose 1-diphosphate	AMP:diphosphate phospho-D-ribosyltransferase
R01245	Adenosine + H2O <=> Adenine + D-Ribose	Adenosine ribohydrolase
R01561	Adenosine + Orthophosphate <=> Adenine + alpha-D-Ribose 1-phosphate	adenosine:phosphate alpha-D-ribosyltransferase
R02557	Deoxyadenosine + Orthophosphate <=> Adenine + 2-Deoxy-D-ribose 1-phosphate	Deoxyadenosine:orthophosphate ribosyltransferase
R10836	AMP + Orthophosphate <=> Adenine + D-Ribose 1,5-bisphosphate	AMP:phosphate (5-phospho-alpha-D-ribosyl)transferase
R12987	Adenine + NAD+ + H2O <=> 8-Hydroxyadenine + NADH + H+	adenine:NAD+ oxidoreductase
R12989	Adenine + H2O + Oxygen <=> 8-Hydroxyadenine + Hydrogen peroxide	adenine:oxygen oxidoreductase

Table of KEGG human pathways containing Adenine

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	5
hsa01100	Metabolic pathways	3