Metabolite 3,4-Dihydroxyphenylacetone glucuronide
- Name
- 3,4-Dihydroxyphenylacetone glucuronide
- Description
- Not Available
- Structure
Structure for 3,4-Dihydroxyphenylacetone glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 342.3
Monoisotopic: 342.09508216 - Chemical Formula
- C15H18O9
- InChI Key
- FUEUOOIPTUTIJQ-HXMBFPRCSA-N
- InChI
- InChI=1S/C15H18O9/c1-6(16)4-7-2-3-8(17)9(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,5,10-13,15,17-20H,4H2,1H3,(H,21,22)/t10-,11-,12+,13-,15?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-oxopropyl)phenoxy]oxane-2-carboxylic acid
- SMILES
- CC(=O)CC1=CC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.28877 predictedDeepCCS 1.0 (2019) [M+H]+ 181.68434 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.59685 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 8.8 mg/mL ALOGPS logP -0.38 ALOGPS logP -0.61 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.75 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 76.89 m3·mol-1 Chemaxon Polarizability 31.77 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon