Metabolite Orciprenaline-3-O-sulfate
- Name
- Orciprenaline-3-O-sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 291.321
Monoisotopic: 291.077657971 - Chemical Formula
- C11H17NO6S
- InChI Key
- IJWHPUWEGCYHMQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H17NO6S/c1-7(2)12-6-11(14)8-3-9(13)5-10(4-8)18-19(15,16)17/h3-5,7,11-14H,6H2,1-2H3,(H,15,16,17)
- IUPAC Name
- (3-hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)oxidanesulfonic acid
- SMILES
- CC(C)NCC(O)C1=CC(O)=CC(OS(O)(=O)=O)=C1
- Reactions
- Orciprenaline Orciprenaline-3-O-sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.4883323 predictedDarkChem Lite v0.1.0 [M-H]- 174.36145 predictedDeepCCS 1.0 (2019) [M+H]+ 179.9266323 predictedDarkChem Lite v0.1.0 [M+H]+ 176.71947 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.7382323 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.81285 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060609
- ChemSpider
- 128701
- ChEBI
- 169320
- Predicted Properties
Property Value Source Water Solubility 1.74 mg/mL ALOGPS logP -1.2 ALOGPS logP -0.63 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) -2.2 Chemaxon pKa (Strongest Basic) 9.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.09 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 68.39 m3·mol-1 Chemaxon Polarizability 28.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon