RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049845
RefMet name	Deoxyadenosine
Systematic name	(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Synonyms	PubChem Synonyms
Exact mass	251.101840 (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	C10H13N5O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37076 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKey	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine deoxyribonucleosides
Distribution of Deoxyadenosine 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 Deoxyadenosine
External Links
Pubchem CID	13730
ChEBI ID	17256
KEGG ID	C00559
HMDB ID	HMDB0000101
Chemspider ID	13135
MetaCyc ID	DEOXYADENOSINE
Spectral data for Deoxyadenosine standards
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 Deoxyadenosine

Rxn ID	KEGG Reaction	Enzyme
R02088	dAMP + H2O <=> Deoxyadenosine + Orthophosphate	2'-deoxyadenosine 5'-monophosphate phosphohydrolase
R02089	ATP + Deoxyadenosine <=> ADP + dAMP	ATP:deoxyadenosine 5'-phosphotransferase
R02556	Deoxyadenosine + H2O <=> Deoxyinosine + Ammonia	Deoxyadenosine aminohydrolase
R02557	Deoxyadenosine + Orthophosphate <=> Adenine + 2-Deoxy-D-ribose 1-phosphate	Deoxyadenosine:orthophosphate ribosyltransferase

Table of KEGG human pathways containing Deoxyadenosine

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	4
hsa01100	Metabolic pathways	1
hsa01232	Nucleotide metabolism	1