Metabolite Celecoxib glucuronide

Name

Celecoxib glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 559.469
Monoisotopic: 559.087234558

Chemical Formula

C₂₂H₂₀F₃N₃O₉S

InChI Key

BMBHPAUFWUKYDR-AVPDHNOJSA-N

InChI

InChI=1S/C22H20F3N3O9S/c23-22(24,25)15-9-14(28(27-15)11-3-7-13(8-4-11)38(26,34)35)10-1-5-12(6-2-10)36-21-18(31)16(29)17(30)19(37-21)20(32)33/h1-9,16-19,21,29-31H,(H,32,33)(H2,26,34,35)/t16-,17-,18+,19-,21?/m1/s1

IUPAC Name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenoxy}oxane-2-carboxylic acid

SMILES

NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C(F)(F)F

Reactions

Celecoxib

Hydroxycelecoxib
- Hydroxycelecoxib
  
  Carboxycelecoxib
  - Carboxycelecoxib
    
    Celecoxib glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-056u-9201830000-6d5270ecf77ec2b8ca3e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0400090000-cc76eaec38999b7cecf6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1902030000-e303c4ba490c648b427f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-9507850000-8dcb5763c96c686e4ed2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03kc-0003890000-9a1976b46d1f42a40195
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01tc-0302910000-764a056ed57d85aa7239
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5019630000-9a76ab20de13e3f0de03

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	243.8061365	predicted	DarkChem Lite v0.1.0
[M-H]-	207.57356	predicted	DeepCCS 1.0 (2019)
[M+H]+	244.2976365	predicted	DarkChem Lite v0.1.0
[M+H]+	209.39845	predicted	DeepCCS 1.0 (2019)
[M+Na]+	243.5344365	predicted	DarkChem Lite v0.1.0
[M+Na]+	215.00429	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061132
ChemSpider: 35031854

Predicted Properties

Property	Value	Source
Water Solubility	0.0534 mg/mL	ALOGPS
logP	2.04	ALOGPS
logP	1.24	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.42	Chemaxon
pKa (Strongest Basic)	-0.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	194.43 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	121.19 m³·mol^-1	Chemaxon
Polarizability	49.15 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Celecoxib glucuronide

Structure for Celecoxib glucuronide

Collision Cross Sections (CCS)