Metabolite Diphenhydramine N-glucuronide
- Name
- Diphenhydramine N-glucuronide
- Description
- Not Available
- Structure
Structure for Diphenhydramine N-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 432.4868
Monoisotopic: 432.202227319 - Chemical Formula
- C23H30NO7
- InChI Key
- OAIGZXXQYIJBLR-VAUIJEFBSA-O
- InChI
- InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/p+1/t17-,18-,19+,21-,22?/m0/s1
- IUPAC Name
- (3R,4S,5S,6S)-6-carboxy-N-[2-(diphenylmethoxy)ethyl]-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium
- SMILES
- C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0lei-6892100000-012c4e647e33583d8304 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.734985 predictedDarkChem Lite v0.1.0 [M-H]- 186.37183 predictedDeepCCS 1.0 (2019) [M+H]+ 203.399085 predictedDarkChem Lite v0.1.0 [M+H]+ 188.76741 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.662285 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.67534 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060897
- ChemSpider
- 35031959
- Predicted Properties
Property Value Source Water Solubility 0.0593 mg/mL ALOGPS logP 1.47 ALOGPS logP -2.6 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.45 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 123.37 m3·mol-1 Chemaxon Polarizability 45.04 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon