Metabolite Doxepin N-oxide glucuronide

Name

Doxepin N-oxide glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 472.5076
Monoisotopic: 472.197141941

Chemical Formula

C₂₅H₃₀NO₈

InChI Key

NLZMYODDTAMNJM-GOSZAKIASA-O

InChI

InChI=1S/C25H29NO8/c1-26(2,34-25-22(29)20(27)21(28)23(33-25)24(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-23,25,27-29H,7,13-14H2,1-2H3/p+1/b17-11+/t20-,21-,22+,23-,25-/m0/s1

IUPAC Name

{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}dimethyl{3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl}azanium

SMILES

C[N+](C)(CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Doxepin

Doxepin N-oxide
- Doxepin N-oxide
  
  Doxepin N-oxide glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0pdi-9344200000-7c05e0446a2dcbb87c2f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	221.0361263	predicted	DarkChem Lite v0.1.0
[M-H]-	204.38782	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.2384263	predicted	DarkChem Lite v0.1.0
[M+H]+	206.2127	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.0261263	predicted	DarkChem Lite v0.1.0
[M+Na]+	212.85005	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061139
ChemSpider: 30778635
ChEBI: 175698
ZINC: ZINC000095618886

Predicted Properties

Property	Value	Source
Water Solubility	0.022 mg/mL	ALOGPS
logP	0.3	ALOGPS
logP	0.91	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.38	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	125.68 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	133.42 m³·mol^-1	Chemaxon
Polarizability	48.36 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 Doxepin N-oxide glucuronide

Structure for Doxepin N-oxide glucuronide

Collision Cross Sections (CCS)