Metabolite O-Desmethylvenlafaxine glucuronide
- Name
- O-Desmethylvenlafaxine glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 411.4462
Monoisotopic: 411.189316909 - Chemical Formula
- C20H29NO8
- InChI Key
- VNRFTNKWISCOMJ-KUIQUDTGSA-N
- InChI
- InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- NCC(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
- 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
- Venlafaxine Desvenlafaxine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.5978618 predictedDarkChem Lite v0.1.0 [M-H]- 196.92592 predictedDeepCCS 1.0 (2019) [M+H]+ 218.3243618 predictedDarkChem Lite v0.1.0 [M+H]+ 198.82133 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.1486618 predictedDarkChem Lite v0.1.0 [M+Na]+ 204.59941 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061172
- ChemSpider
- 35031864
- ChEBI
- 169112
- Predicted Properties
Property Value Source Water Solubility 2.11 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.4 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) 9.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 162.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 100.48 m3·mol-1 Chemaxon Polarizability 41.77 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