trans-3-Hydroxycotinine glucuronide

Base Information

• Chemical Name: trans-3-Hydroxycotinine glucuronide
• CAS No.: 132929-88-5
• Molecular Formula: C16H20 N2 O8
• Molecular Weight: 368.34
• Wikidata: Q61666922
• Metabolomics Workbench ID: 37662
• Mol file: 132929-88-5.mol

Synonyms:trans-3-hydroxycotinine glucuronide;3HC-Gluc;3'-Hydroxycotnine-glucuronide;trans-3-hydroxycotinine-glucuronide;Q61666922;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

Chemical Property of trans-3-Hydroxycotinine glucuronide

Chemical Property:

• Melting Point: 180-182℃
• Boiling Point: 699.2°Cat760mmHg
• PKA: 2.78±0.70(Predicted)
• Flash Point: 376.7°C
• PSA: 149.65000
• Density: 1.58g/cm³
• LogP: -1.79990
• Storage Temp.: Hygroscopic, -20?C Freezer, Under Inert Atmosphere
• Solubility.: Methanol (Slightly), Water (Slightly)
• XLogP3: -1.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 368.12196560
• Heavy Atom Count: 26
• Complexity: 546

Purity/Quality:

99% ^*data from raw suppliers

1-O-(trans-3-Hydroxycotinine)-β-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(CC(C1=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CN=CC=C3
• Isomeric SMILES: CN1C(C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3
• Uses: A nicotine metabolite A Nicotine (N412420) metabolite. Carcinogen A Nicotine (N412420) metabolite. Carcinogen.