Metabolite Nicotine glucuronide
- Name
- Nicotine glucuronide
- Description
- Not Available
- Structure
Structure for Nicotine glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 338.3557
Monoisotopic: 338.147786446 - Chemical Formula
- C16H22N2O6
- InChI Key
- SAWAIULJDYFLPD-SOAFEQHCSA-N
- InChI
- InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1
- IUPAC Name
- 1-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]-1lambda5-pyridin-1-ylium
- SMILES
- CN1CCC[C@H]1C1=C[N+](=CC=C1)[C@H]1O[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 splash10-0ab9-9363000000-498032dac1d25a048f1c - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.2250074 predictedDarkChem Lite v0.1.0 [M-H]- 168.06659 predictedDeepCCS 1.0 (2019) [M+H]+ 185.4384074 predictedDarkChem Lite v0.1.0 [M+H]+ 170.46214 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.3637074 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.35362 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001272
- ChemSpider
- 2299987
- ChEBI
- 63860
- Predicted Properties
Property Value Source Water Solubility 8.02 mg/mL ALOGPS logP -1.6 ALOGPS logP -7.1 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 2.52 Chemaxon pKa (Strongest Basic) 7.13 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 117.17 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 94.18 m3·mol-1 Chemaxon Polarizability 33.42 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 No Chemaxon