Metabolite 4'-hydroxyfenoprofen glucuronide

Name

4'-hydroxyfenoprofen glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 434.3934
Monoisotopic: 434.121296924

Chemical Formula

C₂₁H₂₂O₁₀

InChI Key

FPPVBAMKHUAIOP-OYQCQVHHSA-N

InChI

InChI=1S/C21H22O10/c1-10(19(24)25)11-3-2-4-14(9-11)29-12-5-7-13(8-6-12)30-17-15(22)18(20(26)27)31-21(28)16(17)23/h2-10,15-18,21-23,28H,1H3,(H,24,25)(H,26,27)/t10?,15-,16+,17-,18-,21?/m0/s1

IUPAC Name

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

SMILES

CC(C(O)=O)C1=CC(OC2=CC=C(O[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)C=C2)=CC=C1

Reactions

Fenoprofen

4'-hydroxyfenoprofen glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0909-4119100000-ba2bce46b382c64213c5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009800000-91c9596bb048732f0bec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009200000-2c83105dca8a7581982c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ti-0089700000-d06d5b9bc0e2f37363c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007c-0309000000-8396ce3f81dcabc46f8b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03y1-0985300000-1dcbe0f846c973866d5c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0695300000-427070f54d3d0e87e7fd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	221.455471	predicted	DarkChem Lite v0.1.0
[M-H]-	194.51451	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.472871	predicted	DarkChem Lite v0.1.0
[M+H]+	196.82614	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.946971	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.99973	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060772
ChemSpider: 35031782

Predicted Properties

Property	Value	Source
Water Solubility	0.491 mg/mL	ALOGPS
logP	1.03	ALOGPS
logP	1.4	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.98	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	162.98 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	102.17 m³·mol^-1	Chemaxon
Polarizability	41.66 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 4'-hydroxyfenoprofen glucuronide

Structure for 4'-hydroxyfenoprofen glucuronide

Collision Cross Sections (CCS)