Metabolite 4-hydroxy duloxetine glucuronide

Name

4-hydroxy duloxetine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GF5FP4W1EJ

CAS number

Not Available

Weight

Average: 489.538
Monoisotopic: 489.145737535

Chemical Formula

C₂₄H₂₇NO₈S

InChI Key

OBIZFSZXDHWUJZ-ANUWOGMRSA-N

InChI

InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

SMILES

CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1

Reactions

Duloxetine

4-hydroxy duloxetine
- 4-hydroxy duloxetine
  
  4-hydroxy duloxetine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9203300000-96e3bcdf2a5a229ec19b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0401900000-c4663e89fafe4295f132
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002r-0904600000-dc43797e2c8ded79f900
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01wf-3913600000-85a8cc1f62951ded3098
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abj-9203300000-2c1939a3d127aed01784
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w4m-0549500000-fe34fe7c89d8c3a5c755
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0922400000-da6917f77c0ade63d6a7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	234.8393997	predicted	DarkChem Lite v0.1.0
[M-H]-	203.9956	predicted	DeepCCS 1.0 (2019)
[M+H]+	236.7060997	predicted	DarkChem Lite v0.1.0
[M+H]+	205.8205	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.9645997	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.42632	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060763
ChemSpider: 28516882
BindingDB: 50451957
ChEBI: 169567
ChEMBL: CHEMBL2029053
ZINC: ZINC000022060640

Predicted Properties

Property	Value	Source
Water Solubility	0.0191 mg/mL	ALOGPS
logP	1.88	ALOGPS
logP	-0.53	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.03	Chemaxon
pKa (Strongest Basic)	9.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	137.71 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	121.73 m³·mol^-1	Chemaxon
Polarizability	49.81 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 4-hydroxy duloxetine glucuronide

Structure for 4-hydroxy duloxetine glucuronide

Collision Cross Sections (CCS)