Metabolite ortho-O-Sulfate rosiglitazone
- Name
- ortho-O-Sulfate rosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 453.489
Monoisotopic: 453.066441357 - Chemical Formula
- C18H19N3O7S2
- InChI Key
- ZVSPRKOUHTZIGH-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N3O7S2/c1-21(16-14(3-2-8-19-16)28-30(24,25)26)9-10-27-13-6-4-12(5-7-13)11-15-17(22)20-18(23)29-15/h2-8,15H,9-11H2,1H3,(H,20,22,23)(H,24,25,26)
- IUPAC Name
- {2-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxidanesulfonic acid
- SMILES
- CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=C(OS(O)(=O)=O)C=CC=N1
- Reactions
- Rosiglitazone ortho-Hydroxyrosiglitazone
- ortho-Hydroxyrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- ortho-Hydroxyrosiglitazone ortho-O-Glucuronide rosiglitazone
- ortho-Hydroxyrosiglitazone ortho-O-Sulfate rosiglitazone
- Rosiglitazone ortho-Hydroxyrosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.6914005 predictedDarkChem Lite v0.1.0 [M-H]- 193.80028 predictedDeepCCS 1.0 (2019) [M+H]+ 198.2691005 predictedDarkChem Lite v0.1.0 [M+H]+ 196.15831 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.2639005 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.12627 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060858
- ChemSpider
- 35031803
- ChEBI
- 169855
- Predicted Properties
Property Value Source Water Solubility 0.0267 mg/mL ALOGPS logP 0.71 ALOGPS logP -0.37 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) -3.5 Chemaxon pKa (Strongest Basic) 6.08 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 135.13 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 109.76 m3·mol-1 Chemaxon Polarizability 43.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon