Metabolite Flurbiprofen glucuronide

Name

Flurbiprofen glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 420.385
Monoisotopic: 420.122045853

Chemical Formula

C₂₁H₂₁FO₈

InChI Key

PLPQBSOCUVSKTP-QGCNQZRGSA-N

InChI

InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21-/m1/s1

IUPAC Name

(2R,3R,4R,5S,6R)-6-[(2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C(=O)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1

Reactions

Flurbiprofen

Flurbiprofen glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-054k-9511100000-c363f63720fbd2ca7707
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-0091500000-90350e4cb6fcc92ac1b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-0491000000-eadab3b9da3c82307ef0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mn-0938200000-274d1183f8a78135a3ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0890000000-a70c9ee4438a6db729ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0923100000-41e7e6f89faf53793e7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-0921000000-291690e8d2607bf8daf4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.2420243	predicted	DarkChem Lite v0.1.0
[M-H]-	189.49844	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.4680243	predicted	DarkChem Lite v0.1.0
[M+H]+	191.39384	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.1937243	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.0092	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060918
ChemSpider: 35031818

Predicted Properties

Property	Value	Source
Water Solubility	0.236 mg/mL	ALOGPS
logP	1.27	ALOGPS
logP	2	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.19	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	133.52 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	99.59 m³·mol^-1	Chemaxon
Polarizability	41.15 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Flurbiprofen glucuronide

Structure for Flurbiprofen glucuronide

Collision Cross Sections (CCS)