Metabolite Levodopa Methylated Metabolite
- Name
- Levodopa Methylated Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- V3O7J20DWN
- CAS number
- Not Available
- Weight
- Average: 211.2145
Monoisotopic: 211.084457909 - Chemical Formula
- C10H13NO4
- InChI Key
- PFDUUKDQEHURQC-ZETCQYMHSA-N
- InChI
- InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
- SMILES
- COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1
- Reactions
- Levodopa Levodopa Methylated Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.1007241 predictedDarkChem Lite v0.1.0 [M-H]- 154.0427241 predictedDarkChem Lite v0.1.0 [M-H]- 156.1007241 predictedDarkChem Lite v0.1.0 [M-H]- 154.0427241 predictedDarkChem Lite v0.1.0 [M-H]- 150.35226 predictedDeepCCS 1.0 (2019) [M-H]- 150.35226 predictedDeepCCS 1.0 (2019) [M+H]+ 154.5907241 predictedDarkChem Lite v0.1.0 [M+H]+ 153.2754241 predictedDarkChem Lite v0.1.0 [M+H]+ 154.5907241 predictedDarkChem Lite v0.1.0 [M+H]+ 153.2754241 predictedDarkChem Lite v0.1.0 [M+H]+ 152.7103 predictedDeepCCS 1.0 (2019) [M+H]+ 152.7103 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.9944241 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.6843241 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.9944241 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.6843241 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.80356 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.80356 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 82913
- Predicted Properties
Property Value Source Water Solubility 2.96 mg/mL ALOGPS logP -2.1 ALOGPS logP -1.6 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.75 Chemaxon pKa (Strongest Basic) 9.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.78 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 53.56 m3·mol-1 Chemaxon Polarizability 20.97 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