Metabolite Glucuronide Conjugate (Oxyquinoline)
- Name
- Glucuronide Conjugate (Oxyquinoline)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 307.302
Monoisotopic: 307.105587271 - Chemical Formula
- C15H17NO6
- InChI Key
- BWMXDESAZVPVGR-TVKJYDDYSA-N
- InChI
- InChI=1S/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2/t10-,12-,13+,14-,15-/m1/s1
- IUPAC Name
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(OC2=CC=CC3=C2N=CC=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
- Reactions
- Oxyquinoline Glucuronide Conjugate (Oxyquinoline)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.33086 predictedDeepCCS 1.0 (2019) [M+H]+ 169.72643 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.65744 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 18713162
- ZINC
- ZINC000006095031
- Predicted Properties
Property Value Source Water Solubility 8.9 mg/mL ALOGPS logP -0.26 ALOGPS logP -0.44 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 12.2 Chemaxon pKa (Strongest Basic) 2.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 112.27 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.1 m3·mol-1 Chemaxon Polarizability 30.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon