Metabolite Deoxydihydro-artemisinin

Name
Deoxydihydro-artemisinin
Description
Not Available
Structure
Synonyms
Not Available
UNII
MF8A49NO18
CAS number
Not Available
Weight
Average: 268.3487
Monoisotopic: 268.167459256
Chemical Formula
C15H24O4
InChI Key
JQGOBHOUYKYFPD-YONALABKSA-N
InChI
InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14?,15-/m1/s1
IUPAC Name
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.0^{4,13}.0^{8,13}]pentadecan-10-ol
SMILES
[H][C@]12OC3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@@H](C)C(O)O1)[C@@]24O3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0zi0-6290000000-bd14a8d092a3bee64c65
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-5d3b01c90cebaf373747
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-ca860c4964aaf8f9b0d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0090000000-39502072eb225fdc4951
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1090000000-165527271f1dfd5d0711
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-8a79cd83f3b566a164b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1090000000-ac57576ac1205ea8d518
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.2493959
predicted
DarkChem Lite v0.1.0
[M-H]-166.96616
predicted
DeepCCS 1.0 (2019)
[M+H]+166.2204959
predicted
DarkChem Lite v0.1.0
[M+H]+169.36171
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.1874959
predicted
DarkChem Lite v0.1.0
[M+Na]+175.41345
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060570
ChemSpider
434833
ChEBI
174539
Predicted Properties
PropertyValueSource
Water Solubility2.23 mg/mLALOGPS
logP2.09ALOGPS
logP2.65Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)12.12Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area47.92 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity68.83 m3·mol-1Chemaxon
Polarizability29.43 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon