Metabolite N,O-didesmethylvenlafaxine glucuronide
- Name
- N,O-didesmethylvenlafaxine glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1H23L3816Q
- CAS number
- Not Available
- Weight
- Average: 425.4727
Monoisotopic: 425.204966973 - Chemical Formula
- C21H31NO8
- InChI Key
- UDNAJOOLWIWCAW-SQBZNDFJSA-N
- InChI
- InChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid
- SMILES
- CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1
- Reactions
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- N,O-Didesmethylvenlafaxine N,O-didesmethylvenlafaxine glucuronide
- N,O-Didesmethylvenlafaxine N,N,O-tridesmethylvenlafaxine
- Venlafaxine Desvenlafaxine
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- N,O-Didesmethylvenlafaxine N,O-didesmethylvenlafaxine glucuronide
- N,O-Didesmethylvenlafaxine N,N,O-tridesmethylvenlafaxine
- Desvenlafaxine O-Desmethylvenlafaxine glucuronide
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- Desvenlafaxine N,O-Didesmethylvenlafaxine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 219.0540445 predictedDarkChem Lite v0.1.0 [M-H]- 199.36893 predictedDeepCCS 1.0 (2019) [M+H]+ 220.9212445 predictedDarkChem Lite v0.1.0 [M+H]+ 201.26433 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.9852445 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.9962 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061167
- ChemSpider
- 32700206
- ChEBI
- 149475
- Predicted Properties
Property Value Source Water Solubility 2.81 mg/mL ALOGPS logP 0.11 ALOGPS logP -2.2 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) 9.77 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 148.71 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 105.26 m3·mol-1 Chemaxon Polarizability 43.83 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon