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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Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	256.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	62.27 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	3.25
Molar Refractivity:	69.58
Fraction sp3 Carbons:	0.93
sp3 Carbons:	14

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