Metabolite Pyridine N-oxide glucuronide
- Name
- Pyridine N-oxide glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 272.2314
Monoisotopic: 272.077026807 - Chemical Formula
- C11H14NO7
- InChI Key
- KITHDEVLYXWSPB-ZBGLXGBJSA-O
- InChI
- InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1
- IUPAC Name
- 1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium
- SMILES
- O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9520000000-cb4a2db80613fc91bf2a - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.0852971 predictedDarkChem Lite v0.1.0 [M-H]- 156.42567 predictedDeepCCS 1.0 (2019) [M+H]+ 162.3872971 predictedDarkChem Lite v0.1.0 [M+H]+ 158.78368 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.2175971 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.4489 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061177
- ChemSpider
- 30778642
- ChEBI
- 180878
- ZINC
- ZINC000095618925
- Predicted Properties
Property Value Source Water Solubility 17.4 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.7 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 2.67 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.35 m3·mol-1 Chemaxon Polarizability 24.89 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon