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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0zi0-5690000000-c472fade044113c82540
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-71ba1362185b5a8b0c94
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-99aa0f980bd7707cd3e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-22b8ec77512d098eef5c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-921c79dccd4a1535f268
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056u-9670000000-1dcb3e037cf2b1f716e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5290000000-db5842af04f64e0b5a35
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.5533602
predicted
DarkChem Lite v0.1.0
[M-H]-165.02919
predicted
DeepCCS 1.0 (2019)
[M+H]+167.2932602
predicted
DarkChem Lite v0.1.0
[M+H]+167.42476
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.8954602
predicted
DarkChem Lite v0.1.0
[M+Na]+173.73383
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060569
ChemSpider
137470
Predicted Properties
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP1.27ALOGPS
logP2.22Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)12.26Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.76 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity70.99 m3·mol-1Chemaxon
Polarizability28.86 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon