Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69934
Common Name:	Artemisinin
Systematic Name:	2-azanyl-5-methylsulfanyl-pentanoic acid
Synonyms:	Arteannuin; Artemisinine; Qinghaosu; Coartem, 63968-64-9 [PubChem Synonyms]
Exact Mass:	282.1467 (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:	C15H22O5
InChIKey:	BLUAFEHZUWYNDE-BHQSRUDESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@@H]1CCC2[C@@H](C)C(=O)O[C@H]3[C@]42C1CCC(C)(O3)OO4
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	20105830
KEGG ID:	C09538
EPA CompTox DB:	DTXCID10209663
Plant Metabolite Hub(Pmhub):	MS000004141

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