Metabolite Hydroxydoxepin glucuronide

Name
Hydroxydoxepin glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 471.506
Monoisotopic: 471.189316898
Chemical Formula
C25H29NO8
InChI Key
RECOUBTVNVWWDB-IUXPMGMMSA-N
InChI
InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8-
IUPAC Name
6-{[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CN(C)CC\C=C1/C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2OCC2=C1C=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-1050900000-bfbe8d65610006abcf2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1310900000-ed8441cbe242fd0cb37a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0umj-2141900000-4db8399823ffe1b00adc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006y-4293400000-e3acc8b8df448f943dba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-2009300000-83538518295d8d9516e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-059f-2192100000-ac664ceacae901e64df7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.46501
predicted
DeepCCS 1.0 (2019)
[M+H]+206.82301
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.86168
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.453 mg/mLALOGPS
logP1.84ALOGPS
logP-1.1Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)2.7Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area128.92 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity132.24 m3·mol-1Chemaxon
Polarizability49.46 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon