Metabolite Pyridine N-oxide glucuronide

Name
Pyridine N-oxide glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 272.2314
Monoisotopic: 272.077026807
Chemical Formula
C11H14NO7
InChI Key
KITHDEVLYXWSPB-ZBGLXGBJSA-O
InChI
InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1
IUPAC Name
1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium
SMILES
O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O
Reactions
    Spectra
    SpectrumSpectrum TypeSplash Key
    Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9520000000-cb4a2db80613fc91bf2a
    Chromatographic Properties
    Collision Cross Sections (CCS)
    AdductCCS Value (Å2)Source typeSource
    [M-H]-160.0852971
    predicted
    DarkChem Lite v0.1.0
    [M-H]-156.42567
    predicted
    DeepCCS 1.0 (2019)
    [M+H]+162.3872971
    predicted
    DarkChem Lite v0.1.0
    [M+H]+158.78368
    predicted
    DeepCCS 1.0 (2019)
    [M+Na]+160.2175971
    predicted
    DarkChem Lite v0.1.0
    [M+Na]+165.4489
    predicted
    DeepCCS 1.0 (2019)
    Human Metabolome Database
    HMDB0061177
    ChemSpider
    30778642
    ChEBI
    180878
    ZINC
    ZINC000095618925
    Predicted Properties
    PropertyValueSource
    Water Solubility17.4 mg/mLALOGPS
    logP-1.6ALOGPS
    logP-3.7Chemaxon
    logS-1.2ALOGPS
    pKa (Strongest Acidic)2.67Chemaxon
    pKa (Strongest Basic)-3.7Chemaxon
    Physiological Charge0Chemaxon
    Hydrogen Acceptor Count7Chemaxon
    Hydrogen Donor Count4Chemaxon
    Polar Surface Area120.33 Å2Chemaxon
    Rotatable Bond Count3Chemaxon
    Refractivity60.35 m3·mol-1Chemaxon
    Polarizability24.89 Å3Chemaxon
    Number of Rings2Chemaxon
    Bioavailability1Chemaxon
    Rule of FiveYesChemaxon
    Ghose FilterNoChemaxon
    Veber's RuleNoChemaxon
    MDDR-like RuleNoChemaxon