Metabolite Zileuton O-glucuronide
- Name
- Zileuton O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LDE6PT2VKH
- CAS number
- Not Available
- Weight
- Average: 412.414
Monoisotopic: 412.094036316 - Chemical Formula
- C17H20N2O8S
- InChI Key
- CYYKQHWQVGZJRJ-UPZRFPAJSA-N
- InChI
- InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1
- Reactions
- Zileuton Zileuton O-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.8533034 predictedDarkChem Lite v0.1.0 [M-H]- 209.5266034 predictedDarkChem Lite v0.1.0 [M-H]- 177.76556 predictedDeepCCS 1.0 (2019) [M+H]+ 208.3818034 predictedDarkChem Lite v0.1.0 [M+H]+ 208.5395034 predictedDarkChem Lite v0.1.0 [M+H]+ 180.02019 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.7630034 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.8161034 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.9327 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060914
- ChemSpider
- 35031816
- ChEBI
- 185346
- Predicted Properties
Property Value Source Water Solubility 0.137 mg/mL ALOGPS logP 0.07 ALOGPS logP -0.095 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 4.33 Chemaxon pKa (Strongest Basic) 3.71 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 163.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.91 m3·mol-1 Chemaxon Polarizability 39.39 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon