Metabolite Fenoprofen glucuronide

Name

Fenoprofen glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 418.394
Monoisotopic: 418.126382302

Chemical Formula

C₂₁H₂₂O₉

InChI Key

KXAAUVHIGIFUSM-RVLIQFCMSA-N

InChI

InChI=1S/C21H22O9/c1-11(12-6-5-9-14(10-12)28-13-7-3-2-4-8-13)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(3-phenoxyphenyl)propanoyl]oxy}oxane-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=CC(OC2=CC=CC=C2)=C1

Reactions

Fenoprofen

Fenoprofen glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052b-9411100000-142771712eb35c6fb6c4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-1893800000-c053d97b6a3d910ccf17
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kg-0960200000-f4885d6b5bf08b8baa4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0920000000-df26f25a94370f42a216
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014m-1839200000-174e260483ce1503b02c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v00-1913100000-84787e69b43208b9aed0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-3911000000-0db418109eb498ebfa0f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.5457126	predicted	DarkChem Lite v0.1.0
[M-H]-	189.18864	predicted	DeepCCS 1.0 (2019)
[M+H]+	223.0994126	predicted	DarkChem Lite v0.1.0
[M+H]+	191.08437	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.0516126	predicted	DarkChem Lite v0.1.0
[M+Na]+	196.84578	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061142
ChemSpider: 9917451
ChEBI: 188396

Predicted Properties

Property	Value	Source
Water Solubility	1.0 mg/mL	ALOGPS
logP	1.31	ALOGPS
logP	1.71	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.26	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	142.75 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	100.48 m³·mol^-1	Chemaxon
Polarizability	40.87 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 Fenoprofen glucuronide

Structure for Fenoprofen glucuronide

Collision Cross Sections (CCS)