Metabolite 3-Methoxytyramine
- Name
- 3-Methoxytyramine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JCH2767EDP
- CAS number
- Not Available
- Weight
- Average: 167.205
Monoisotopic: 167.094628665 - Chemical Formula
- C9H13NO2
- InChI Key
- DIVQKHQLANKJQO-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
- IUPAC Name
- 4-(2-aminoethyl)-2-methoxyphenol
- SMILES
- COC1=C(O)C=CC(CCN)=C1
- Reactions
- Levodopa Dopamine
- Dopamine 3-Methoxytyramine
- 3-Methoxytyramine 3-methoxy-4-hydroxyacetaldehyde
- 3-methoxy-4-hydroxyacetaldehyde Homovanillic acid
- 3-Methoxytyramine 3-methoxy-4-hydroxyacetaldehyde
- Dopamine Norepinephrine
- Norepinephrine Epinephrine E
- Dopamine 3,4-Dihydroxyphenylacetaldehyde (DOPAL)
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL) 3,4-dihydroxyphenylacetic acid (DOPAC)
- 3,4-dihydroxyphenylacetic acid (DOPAC) Homovanillic acid
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL) 3,4-dihydroxyphenylethanol (DOPET)
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL) 3,4-dihydroxyphenylacetic acid (DOPAC)
- Dopamine Dopamine-3-O-sulfate and Dopamine-4-O-sulfate
- Dopamine Dopamine-3-O-glucuronide and Dopamine-4-O-glucuronide
- Dopamine 3-Methoxytyramine
- Levodopa Dopamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.9282449 predictedDarkChem Lite v0.1.0 [M-H]- 142.0836449 predictedDarkChem Lite v0.1.0 [M-H]- 133.4577 predictedDeepCCS 1.0 (2019) [M+H]+ 142.1446449 predictedDarkChem Lite v0.1.0 [M+H]+ 142.3048449 predictedDarkChem Lite v0.1.0 [M+H]+ 137.28615 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.2091449 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.0775449 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.5414 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000022
- KEGG Compound
- C05587
- ChemSpider
- 1606
- BindingDB
- 85380
- ChEBI
- 1582
- ChEMBL
- CHEMBL1160785
- ZINC
- ZINC000000119675
- Wikipedia
- 3-Methoxytyramine
- Predicted Properties
Property Value Source Water Solubility 5.36 mg/mL ALOGPS logP -0.04 ALOGPS logP 0.53 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 10.39 Chemaxon pKa (Strongest Basic) 9.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 55.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.73 m3·mol-1 Chemaxon Polarizability 18.21 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