Metabolite Deoxyartemsinin
- Name
- Deoxyartemsinin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- W2ICF5Z2AN
- CAS number
- Not Available
- Weight
- Average: 266.3328
Monoisotopic: 266.151809192 - Chemical Formula
- C15H22O4
- InChI Key
- ZHHCFKHSMKRNCX-CRBWWJEESA-N
- InChI
- InChI=1S/C15H22O4/c1-8-4-5-11-9(2)13(16)18-14-12(11)10(8)6-7-15(3,17)19-14/h4-5,8-12,14,17H,6-7H2,1-3H3/t8-,9-,10+,11-,12?,14+,15+/m1/s1
- IUPAC Name
- (1R,4R,5S,8R,9S,12S)-12-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.0^{5,14}]tetradec-6-en-3-one
- SMILES
- C[C@@H]1C=C[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@](C)(O)CC[C@@H]1C23
- Reactions
- Artemether Deoxyartemsinin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.5533602 predictedDarkChem Lite v0.1.0 [M-H]- 165.02919 predictedDeepCCS 1.0 (2019) [M+H]+ 167.2932602 predictedDarkChem Lite v0.1.0 [M+H]+ 167.42476 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.8954602 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.73383 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060569
- ChemSpider
- 137470
- Predicted Properties
Property Value Source Water Solubility 2.14 mg/mL ALOGPS logP 1.27 ALOGPS logP 2.22 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 12.26 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 70.99 m3·mol-1 Chemaxon Polarizability 28.86 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon