Metabolite 3,4-Dihydroxyphenylacetaldehyde (DOPAL)
- Name
- 3,4-Dihydroxyphenylacetaldehyde (DOPAL)
- Description
- Not Available
- Structure
Structure for 3,4-Dihydroxyphenylacetaldehyde (DOPAL)
- Synonyms
- Not Available
- UNII
- F2E9Q24TSL
- CAS number
- Not Available
- Weight
- Average: 152.1473
Monoisotopic: 152.047344122 - Chemical Formula
- C8H8O3
- InChI Key
- IADQVXRMSNIUEL-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)acetaldehyde
- SMILES
- OC1=C(O)C=C(CC=O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.5102102 predictedDarkChem Lite v0.1.0 [M-H]- 134.6110102 predictedDarkChem Lite v0.1.0 [M-H]- 134.3415102 predictedDarkChem Lite v0.1.0 [M-H]- 127.535355 predictedDeepCCS 1.0 (2019) [M+H]+ 135.2292102 predictedDarkChem Lite v0.1.0 [M+H]+ 135.8199102 predictedDarkChem Lite v0.1.0 [M+H]+ 135.6182102 predictedDarkChem Lite v0.1.0 [M+H]+ 131.26572 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.7758102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.7517102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.5377102 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.6854 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0003791
- KEGG Compound
- C04043
- ChemSpider
- 106504
- ChEBI
- 27978
- ZINC
- ZINC000000901908
- Predicted Properties
Property Value Source Water Solubility 8.72 mg/mL ALOGPS logP 1.15 ALOGPS logP 0.85 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 9.27 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 40.4 m3·mol-1 Chemaxon Polarizability 14.78 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