Metabolite Ketotifen-N-glucuronide
- Name
- Ketotifen-N-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 485.549
Monoisotopic: 485.150822913 - Chemical Formula
- C25H27NO7S
- InChI Key
- WLTPAELNPGRIGG-AQTBWJFISA-N
- InChI
- InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-
- IUPAC Name
- 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium
- SMILES
- C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O
- Reactions
- Ketotifen Ketotifen-N-glucuronide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-0009100000-c0938d2e54854ad13b9d - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.2360873 predictedDarkChem Lite v0.1.0 [M-H]- 195.35709 predictedDeepCCS 1.0 (2019) [M+H]+ 228.4981873 predictedDarkChem Lite v0.1.0 [M+H]+ 197.75264 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.0913873 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.66516 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060596
- ChemSpider
- 35031761
- ChEBI
- 184837
- Predicted Properties
Property Value Source Water Solubility 0.004 mg/mL ALOGPS logP 1.41 ALOGPS logP -2.9 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 3.31 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 127.12 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 156.01 m3·mol-1 Chemaxon Polarizability 49.98 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon