Metabolite O-Desmethylvenlafaxine glucuronide

Name

O-Desmethylvenlafaxine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 411.4462
Monoisotopic: 411.189316909

Chemical Formula

C₂₀H₂₉NO₈

InChI Key

VNRFTNKWISCOMJ-KUIQUDTGSA-N

InChI

InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1

Reactions

Venlafaxine

Desvenlafaxine
- Desvenlafaxine
  
  N,O-Didesmethylvenlafaxine
  - N,O-Didesmethylvenlafaxine
    
    N,O-didesmethylvenlafaxine glucuronide
  - N,O-Didesmethylvenlafaxine
    
    N,N,O-tridesmethylvenlafaxine
- Desvenlafaxine
  
  O-Desmethylvenlafaxine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001l-9125000000-83d98ea4095fa4e96364
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-1079800000-ddfb16497c511d73d00c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-0239100000-09cf07d27acf467a2604
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0137900000-ebafb43965ce021c9c37
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-7689200000-9ade17350cfe5fed96a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029i-0549000000-82bffeaf6fc297a9895f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5692100000-42b0a57caed74f67d57f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.5978618	predicted	DarkChem Lite v0.1.0
[M-H]-	196.92592	predicted	DeepCCS 1.0 (2019)
[M+H]+	218.3243618	predicted	DarkChem Lite v0.1.0
[M+H]+	198.82133	predicted	DeepCCS 1.0 (2019)
[M+Na]+	218.1486618	predicted	DarkChem Lite v0.1.0
[M+Na]+	204.59941	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061172
ChemSpider: 35031864
ChEBI: 169112

Predicted Properties

Property	Value	Source
Water Solubility	2.11 mg/mL	ALOGPS
logP	-2.3	ALOGPS
logP	-2.4	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.96	Chemaxon
pKa (Strongest Basic)	9.43	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	162.7 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	100.48 m³·mol^-1	Chemaxon
Polarizability	41.77 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite O-Desmethylvenlafaxine glucuronide

Structure for O-Desmethylvenlafaxine glucuronide

Collision Cross Sections (CCS)