Metabolite Hydroxydoxepin glucuronide

Name

Hydroxydoxepin glucuronide

Description

Not Available

Structure

Similar Structures

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

Doxepin

(E)-2-hydroxydoxepin
- (E)-2-hydroxydoxepin
  
  Hydroxydoxepin glucuronide
- (E)-2-hydroxydoxepin
  
  (E)-2-hydroxy-N-desmethyldoxepin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fs-1050900000-bfbe8d65610006abcf2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1310900000-ed8441cbe242fd0cb37a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0umj-2141900000-4db8399823ffe1b00adc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006y-4293400000-e3acc8b8df448f943dba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-2009300000-83538518295d8d9516e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-059f-2192100000-ac664ceacae901e64df7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.453 mg/mL	ALOGPS
logP	1.84	ALOGPS
logP	-1.1	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.7	Chemaxon
pKa (Strongest Basic)	9.76	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	128.92 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	132.24 m³·mol^-1	Chemaxon
Polarizability	49.46 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Hydroxydoxepin glucuronide

Structure for Hydroxydoxepin glucuronide

Collision Cross Sections (CCS)