Metabolite Ketoprofen glucuronide

Name

Ketoprofen glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 430.4047
Monoisotopic: 430.126382302

Chemical Formula

C₂₂H₂₂O₉

InChI Key

PBTXSZZKPHBHMA-LYFYOZKASA-N

InChI

InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)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(=CC=C1)C(=O)C1=CC=CC=C1

Reactions

Ketoprofen

Ketoprofen glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9642100000-271d0e0415f0666e4ffb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0791800000-a1e712f67a14352845a4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0960000000-a7c615d78c00c720c814
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pdi-0490200000-482222e6899f35080a10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-2933100000-3c183e4419a67329950d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0689400000-c35701619287f8cacb18
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-3973000000-d07b05e358f1c57f8b4c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	228.4693172	predicted	DarkChem Lite v0.1.0
[M-H]-	189.70534	predicted	DeepCCS 1.0 (2019)
[M+H]+	230.7283172	predicted	DarkChem Lite v0.1.0
[M+H]+	191.53343	predicted	DeepCCS 1.0 (2019)
[M+Na]+	229.0474172	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.13927	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010334
ChemSpider: 116053
ChEBI: 165194
ChEMBL: CHEMBL3526739

Predicted Properties

Property	Value	Source
Water Solubility	0.6 mg/mL	ALOGPS
logP	1.26	ALOGPS
logP	1.67	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.24	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	150.59 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	104.81 m³·mol^-1	Chemaxon
Polarizability	42.95 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 Ketoprofen glucuronide

Structure for Ketoprofen glucuronide

Collision Cross Sections (CCS)