Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-04-09 20:47:50 UTC
Update Date2021-09-14 15:18:59 UTC
HMDB IDHMDB0240267
Secondary Accession NumbersNone
Metabolite Identification
Common NameArtesunate
DescriptionArtesunate is part of the artemisinin group of drugs that treat malaria. It is a semi-synthetic derivative of artemisinin that is water-soluble and may, therefore, be given by injection. It is on the World Health Organization's List of Essential Medicines, the most effective and safe medicines needed in a health system (DrugBank).
Structure
Data?1563892740
SynonymsNot Available
Chemical FormulaC19H28O8
Average Molecular Weight384.425
Monoisotopic Molecular Weight384.178417862
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number88495-63-0
SMILESNot Available
InChI Identifier
InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1
InChI KeyFIHJKUPKCHIPAT-AHIGJZGOSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Role

Industrial application:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-191.81231661259
AllCCS[M+H]+189.51231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Artesunate[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O44159.3Standard polar33892256
Artesunate[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O42591.2Standard non polar33892256
Artesunate[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O42695.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Artesunate,1TMS,isomer #1C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O[Si](C)(C)C)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO42722.7Semi standard non polar33892256
Artesunate,1TBDMS,isomer #1C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO42968.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Artesunate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artesunate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artesunate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artesunate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artesunate GC-MS ("Artesunate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 10V, Positive-QTOFsplash10-00kr-2459000000-709f5cba7340e7cb08022017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 20V, Positive-QTOFsplash10-014i-7392000000-6aade85a0d3ce77db50e2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 40V, Positive-QTOFsplash10-0a4l-9050000000-c432eeabf339e3f7593b2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 10V, Negative-QTOFsplash10-000t-9034000000-4fd3316b534c1c9695e52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 20V, Negative-QTOFsplash10-00m0-4191000000-c1b630ac82bbe1ed3eec2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 40V, Negative-QTOFsplash10-0a4i-8590000000-1aec7778a60c3c83b96f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 10V, Positive-QTOFsplash10-000i-0059000000-c401777b25dc78e3e3d62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 20V, Positive-QTOFsplash10-014r-5091000000-a70049f2a7891ca11fda2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 40V, Positive-QTOFsplash10-0a4u-9040000000-7170837027905000882c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 10V, Negative-QTOFsplash10-001i-0094000000-8eadce9bbd79f81901642021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 20V, Negative-QTOFsplash10-0089-9072000000-f24fb27ab8342500be332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artesunate 40V, Negative-QTOFsplash10-0ab9-9010000000-bde61be07af13e719ef62021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
External LinksNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available