Metabolite Zileuton O-glucuronide

Name
Zileuton O-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
LDE6PT2VKH
CAS number
Not Available
Weight
Average: 412.414
Monoisotopic: 412.094036316
Chemical Formula
C17H20N2O8S
InChI Key
CYYKQHWQVGZJRJ-UPZRFPAJSA-N
InChI
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-06r6-9614000000-f1aa336ac18c1d5cf817
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0884900000-0fffc3e6d232d9df9d9d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0imi-0592500000-5c4c15b9c777036d5172
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ql-4933100000-1f66c1592e3bdd48b4ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0942100000-de666c6a6c7a15e746eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0922000000-642fe321c40614058867
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-5910000000-940f816d4c9f42336b64
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.8533034
predicted
DarkChem Lite v0.1.0
[M-H]-209.5266034
predicted
DarkChem Lite v0.1.0
[M-H]-177.76556
predicted
DeepCCS 1.0 (2019)
[M+H]+208.3818034
predicted
DarkChem Lite v0.1.0
[M+H]+208.5395034
predicted
DarkChem Lite v0.1.0
[M+H]+180.02019
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.7630034
predicted
DarkChem Lite v0.1.0
[M+Na]+207.8161034
predicted
DarkChem Lite v0.1.0
[M+Na]+185.9327
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060914
ChemSpider
35031816
ChEBI
185346
Predicted Properties
PropertyValueSource
Water Solubility0.137 mg/mLALOGPS
logP0.07ALOGPS
logP-0.095Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.33Chemaxon
pKa (Strongest Basic)3.71Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area163.77 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity104.91 m3·mol-1Chemaxon
Polarizability39.39 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon