Metabolite 3-(4-hydroxy-3-methoxyphenyl)-2-methylpropionic acid
- Name
- 3-(4-hydroxy-3-methoxyphenyl)-2-methylpropionic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- J6TGI7T35O
- CAS number
- Not Available
- Weight
- Average: 210.2265
Monoisotopic: 210.089208936 - Chemical Formula
- C11H14O4
- InChI Key
- XUQXZROVMZNKPO-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14O4/c1-7(11(13)14)5-8-3-4-9(12)10(6-8)15-2/h3-4,6-7,12H,5H2,1-2H3,(H,13,14)
- IUPAC Name
- 3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
- SMILES
- COC1=C(O)C=CC(CC(C)C(O)=O)=C1
- Reactions
- Carbidopa 3-(4-hydroxy-3-methoxyphenyl)-2-methylpropionic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.5072837 predictedDarkChem Lite v0.1.0 [M-H]- 147.13889 predictedDeepCCS 1.0 (2019) [M+H]+ 153.7783837 predictedDarkChem Lite v0.1.0 [M+H]+ 149.49692 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.3279837 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.50032 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060737
- ChemSpider
- 21405417
- ChEBI
- 174057
- Predicted Properties
Property Value Source Water Solubility 0.781 mg/mL ALOGPS logP 1.61 ALOGPS logP 2.14 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 54.99 m3·mol-1 Chemaxon Polarizability 21.32 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon