Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37045
Common Name:	Adenosine
Systematic Name:	(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
RefMet Name:	Adenosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	267.0968 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H13N5O4
InChIKey:	OIRDTQYFTABQOQ-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine nucleosides [C0000479]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60961
CHEBI ID:	16335
HMDB ID:	HMDB0000050
KEGG ID:	C00212
Chemspider ID:	54923
METLIN ID:	86
BMRB ID:	bmse000996
MetaCyc ID:	ADENOSINE
NP-MRD ID(NMR):	NP0000860
EPA CompTox DB:	DTXCID10208873
Marine Natural Products DB:	CMNPD974
Plant Metabolite Hub(Pmhub):	MS000000262

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	202.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	141.61 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	-0.84
Molar Refractivity:	64.77
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y