Metabolite 3-Methoxy-4-Hydroxyphenylglycol sulfate
- Name
- 3-Methoxy-4-Hydroxyphenylglycol sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 264.252
Monoisotopic: 264.030373428 - Chemical Formula
- C9H12O7S
- InChI Key
- SBKADJXSGGTEPN-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)
- IUPAC Name
- [2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid
- SMILES
- COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O
- Reactions
- Norepinephrine 3-Methoxy-4-Hydroxyphenylglycol sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.264888 predictedDarkChem Lite v0.1.0 [M-H]- 154.5453248 predictedDarkChem Standard v0.1.0 [M-H]- 161.667588 predictedDarkChem Lite v0.1.0 [M-H]- 160.74254 predictedDeepCCS 1.0 (2019) [M+H]+ 164.616788 predictedDarkChem Lite v0.1.0 [M+H]+ 162.121288 predictedDarkChem Lite v0.1.0 [M+H]+ 162.890288 predictedDarkChem Lite v0.1.0 [M+H]+ 163.10057 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.749088 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.983288 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.915488 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.19383 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0003332
- ChemSpider
- 2299668
- ChEBI
- 89644
- Predicted Properties
Property Value Source Water Solubility 4.33 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.7 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.29 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 57.27 m3·mol-1 Chemaxon Polarizability 23.99 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