Metabolite Ketotifen-N-glucuronide

Name
Ketotifen-N-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 485.549
Monoisotopic: 485.150822913
Chemical Formula
C25H27NO7S
InChI Key
WLTPAELNPGRIGG-AQTBWJFISA-N
InChI
InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-
IUPAC Name
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium
SMILES
C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-0009100000-c0938d2e54854ad13b9d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-227.2360873
predicted
DarkChem Lite v0.1.0
[M-H]-195.35709
predicted
DeepCCS 1.0 (2019)
[M+H]+228.4981873
predicted
DarkChem Lite v0.1.0
[M+H]+197.75264
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.0913873
predicted
DarkChem Lite v0.1.0
[M+Na]+203.66516
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060596
ChemSpider
35031761
ChEBI
184837
Predicted Properties
PropertyValueSource
Water Solubility0.004 mg/mLALOGPS
logP1.41ALOGPS
logP-2.9Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.31Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area127.12 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity156.01 m3·mol-1Chemaxon
Polarizability49.98 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon