Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43289
Common Name:	Abacavir
Systematic Name:	[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol
RefMet Name:	Abacavir
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.1542 (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:	C14H18N6O
InChIKey:	MCGSCOLBFJQGHM-SCZZXKLOSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Nucleoside and nucleotide analogues [C0003737]
ClassyFire subclass:	Cyclopentyl nucleosides [C0003738]
ClassyFire direct parent:	1,3-substituted cyclopentyl purine nucleosides [C0003718]
Massbank MS spectra:	View MS spectra
SMILES:	C1=C[C@@H](C[C@@H]1CO)n1cnc2c(NC3CC3)nc(N)nc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441300
CHEBI ID:	421707
HMDB ID:	HMDB0015182
KEGG ID:	C07624
Chemspider ID:	390063
EPA CompTox DB:	DTXCID70208894
Plant Metabolite Hub(Pmhub):	MS000004780

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