Metabolite O-Desmethyl-tramado glucuronide

Name

O-Desmethyl-tramado glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 425.4727
Monoisotopic: 425.204966973

Chemical Formula

C₂₁H₃₁NO₈

InChI Key

DSBGQRZOJXSECT-UHFFFAOYSA-N

InChI

InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)

IUPAC Name

6-(3-{2-[(dimethylamino)methyl]-1-hydroxycyclohexyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CN(C)CC1CCCCC1(O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

Reactions

Tramadol

O-Desmethyltramadol
- O-Desmethyltramadol
  
  O-Desmethyl-tramado glucuronide
- O-Desmethyltramadol
  
  N,O-didesmethyltramadol
  - N,O-didesmethyltramadol
    
    N,N,O-tridesmethyl-tramadol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9116200000-11f2c539f91ef287199e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2004900000-a68410522bfbf18c9c2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0004900000-eda7f5979a0516ca5828
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9001100000-7ca5c36ae42b820480e8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06z0-5429200000-167a1c8787c47b3800c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9022100000-1e44005c9820977918ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-3957100000-6415b23196d4e660e8f8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.9827445	predicted	DarkChem Lite v0.1.0
[M-H]-	197.97054	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.4011445	predicted	DarkChem Lite v0.1.0
[M+H]+	200.32852	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.6249445	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.26454	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060856
ChemSpider: 28551745
ChEBI: 173270

Predicted Properties

Property	Value	Source
Water Solubility	4.6 mg/mL	ALOGPS
logP	0.51	ALOGPS
logP	-2.4	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.81	Chemaxon
pKa (Strongest Basic)	9.23	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	139.92 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	105.8 m³·mol^-1	Chemaxon
Polarizability	43.63 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite O-Desmethyl-tramado glucuronide

Structure for O-Desmethyl-tramado glucuronide

Collision Cross Sections (CCS)