Metabolite N,N,O-tridesmethyl-tramadol
- Name
- N,N,O-tridesmethyl-tramadol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- SRZ6938M82
- CAS number
- Not Available
- Weight
- Average: 221.2955
Monoisotopic: 221.141578857 - Chemical Formula
- C13H19NO2
- InChI Key
- MJTYLDGVLFSXDG-YPMHNXCESA-N
- InChI
- InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m1/s1
- IUPAC Name
- 3-[(1R,2R)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol
- SMILES
- NC[C@H]1CCCC[C@]1(O)C1=CC(O)=CC=C1
- Reactions
- Tramadol O-Desmethyltramadol
- O-Desmethyltramadol O-Desmethyl-tramado glucuronide
- O-Desmethyltramadol N,O-didesmethyltramadol
- N,O-didesmethyltramadol N,N,O-tridesmethyl-tramadol
- Tramadol N-Desmethyltramadol
- N-Desmethyltramadol N,O-didesmethyltramadol
- N-Desmethyltramadol N,N-didesmethyltramadol
- N,N-didesmethyltramadol N,N,O-tridesmethyl-tramadol
- Tramadol O-Desmethyltramadol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.5558959 predictedDarkChem Lite v0.1.0 [M-H]- 158.2958959 predictedDarkChem Lite v0.1.0 [M-H]- 152.86371 predictedDeepCCS 1.0 (2019) [M+H]+ 159.0337959 predictedDarkChem Lite v0.1.0 [M+H]+ 159.2388959 predictedDarkChem Lite v0.1.0 [M+H]+ 155.22171 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.6383959 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.4827959 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.31485 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060850
- ChemSpider
- 8395599
- ChEBI
- 168076
- ZINC
- ZINC000002525881
- Predicted Properties
Property Value Source Water Solubility 2.0 mg/mL ALOGPS logP 1.31 ALOGPS logP 0.68 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 9.18 Chemaxon pKa (Strongest Basic) 9.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.72 m3·mol-1 Chemaxon Polarizability 24.57 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon