Metabolite Fenofibryl Glucuronide

Name

Fenofibryl Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

89RC66Y5GF

CAS number

Not Available

Weight

Average: 494.88
Monoisotopic: 494.0979746

Chemical Formula

C₂₃H₂₃ClO₁₀

InChI Key

BHOJZVSZYFTIOZ-DAZJWRSOSA-N

InChI

InChI=1S/C23H23ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,16-19,21,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-({2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Fenofibrate

Fenofibric acid
- Fenofibric acid
  
  Fenofibryl Glucuronide
- Fenofibric acid
  
  Reduced Fenofibric Acid
  - Reduced Fenofibric Acid
    
    Reduced Fenofibric Acid Glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0042900000-c72d4e967f1a8d68c409
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0191100000-3a0dd21e737822e5076f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-1592100000-f81583432fa67fa8e690
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9576500000-238c32539710448d5b31
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0920200000-75d31645a499ebc282a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-7291400000-14c799816505370fcfe2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.14772	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.00139	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.01134	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58994234
ChEMBL: CHEMBL3544850

Predicted Properties

Property	Value	Source
Water Solubility	0.158 mg/mL	ALOGPS
logP	2.07	ALOGPS
logP	2.41	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.12	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	159.82 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	115.49 m³·mol^-1	Chemaxon
Polarizability	47.93 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 Fenofibryl Glucuronide

Structure for Fenofibryl Glucuronide

Collision Cross Sections (CCS)