Metabolite Hydroxydesmethyl doxepin glucuronide
- Name
- Hydroxydesmethyl doxepin glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 471.4997
Monoisotopic: 471.189316909 - Chemical Formula
- C25H29NO8
- InChI Key
- RECOUBTVNVWWDB-CAOOACKPSA-N
- InChI
- InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+
- IUPAC Name
- 6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2
- Reactions
- Doxepin Formaldehyde and N-desmethyldoxepin
- N-desmethyldoxepin Didesmethyl doxepin
- N-desmethyldoxepin Hydroxydesmethyl doxepin
- Hydroxydesmethyl doxepin Hydroxydesmethyl doxepin glucuronide
- Doxepin Formaldehyde and N-desmethyldoxepin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 239.0902671 predictedDarkChem Lite v0.1.0 [M-H]- 238.2598671 predictedDarkChem Lite v0.1.0 [M-H]- 207.53957 predictedDeepCCS 1.0 (2019) [M+H]+ 239.0201671 predictedDarkChem Lite v0.1.0 [M+H]+ 238.3675671 predictedDarkChem Lite v0.1.0 [M+H]+ 209.93513 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.3827671 predictedDarkChem Lite v0.1.0 [M+Na]+ 238.8938671 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.20567 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060629
- Predicted Properties
Property Value Source Water Solubility 0.453 mg/mL ALOGPS logP 1.84 ALOGPS logP -1.1 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.7 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 128.92 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 132.24 m3·mol-1 Chemaxon Polarizability 48.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon