Metabolite 3-(3,4-dihydroxyphenyl)-2-methylpropionic acid
- Name
- 3-(3,4-dihydroxyphenyl)-2-methylpropionic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UDN2ACH9OW
- CAS number
- Not Available
- Weight
- Average: 196.1999
Monoisotopic: 196.073558872 - Chemical Formula
- C10H12O4
- InChI Key
- GIIOASILGOFVPI-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14)
- IUPAC Name
- 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
- SMILES
- CC(CC1=CC(O)=C(O)C=C1)C(O)=O
- Reactions
- Carbidopa 3-(3,4-dihydroxyphenyl)-2-methylpropionic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.5336866 predictedDarkChem Lite v0.1.0 [M-H]- 148.1254866 predictedDarkChem Lite v0.1.0 [M-H]- 135.95697 predictedDeepCCS 1.0 (2019) [M+H]+ 148.6318866 predictedDarkChem Lite v0.1.0 [M+H]+ 146.8005866 predictedDarkChem Lite v0.1.0 [M+H]+ 139.20149 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.0401866 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.8288866 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.23781 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060735
- ChemSpider
- 15588229
- ChEBI
- 173974
- ChEMBL
- CHEMBL496033
- Predicted Properties
Property Value Source Water Solubility 1.98 mg/mL ALOGPS logP 1.69 ALOGPS logP 1.99 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 50.5 m3·mol-1 Chemaxon Polarizability 19.39 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