Metabolite 3-methoxy-4-hydroxyacetaldehyde
- Name
- 3-methoxy-4-hydroxyacetaldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UR4FHW3APJ
- CAS number
- Not Available
- Weight
- Average: 166.1739
Monoisotopic: 166.062994186 - Chemical Formula
- C9H10O3
- InChI Key
- GOQGGGANVKPMNH-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
- IUPAC Name
- 2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
- SMILES
- COC1=C(O)C=CC(CC=O)=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]- 141.0514379 predictedDarkChem Lite v0.1.0 [M-H]- 140.9012379 predictedDarkChem Lite v0.1.0 [M-H]- 141.1315379 predictedDarkChem Lite v0.1.0 [M-H]- 131.9969 predictedDeepCCS 1.0 (2019) [M+H]+ 141.3958379 predictedDarkChem Lite v0.1.0 [M+H]+ 142.9049379 predictedDarkChem Lite v0.1.0 [M+H]+ 141.5565379 predictedDarkChem Lite v0.1.0 [M+H]+ 135.759 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.1531379 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.1020379 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.8116379 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.31291 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0005175
- KEGG Compound
- C05581
- ChemSpider
- 133331
- ChEBI
- 28111
- ZINC
- ZINC000000895803
- Predicted Properties
Property Value Source Water Solubility 2.9 mg/mL ALOGPS logP 1.52 ALOGPS logP 0.99 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 9.94 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 44.88 m3·mol-1 Chemaxon Polarizability 16.81 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