Metabolite Diclofenac acyl glucuronide

Name

Diclofenac acyl glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C8BEZ13XEN

CAS number

Not Available

Weight

Average: 472.273
Monoisotopic: 471.048772003

Chemical Formula

C₂₀H₁₉Cl₂NO₈

InChI Key

JXIKYYSIYCILNG-HBWRTXEVSA-N

InChI

InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)O[C@@H]([C@H]1O)C(O)=O

Reactions

Diclofenac

Diclofenac acyl glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udi-6290100000-11854529ec38c657d635
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-0890400000-30f7a6fc4b70565b94f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fs-0170900000-d583d2fafcfdd9654a5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-055g-7974200000-9d891d6a5f9bd9aea0de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufs-0090000000-f489902857d847d6d543
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9152100000-6c444b88ca77c74a61fe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0974100000-df32772e87508a85465e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.6634087	predicted	DarkChem Lite v0.1.0
[M-H]-	188.73152	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.2045087	predicted	DarkChem Lite v0.1.0
[M+H]+	191.12709	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.5702087	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.03967	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060915
ChemSpider: 17242894
BindingDB: 50088512
ChEBI: 59609
ChEMBL: CHEMBL3527338
ZINC: ZINC000035048352

Predicted Properties

Property	Value	Source
Water Solubility	0.357 mg/mL	ALOGPS
logP	2.87	ALOGPS
logP	2.31	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.23	Chemaxon
pKa (Strongest Basic)	-2.1	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	145.55 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	107.76 m³·mol^-1	Chemaxon
Polarizability	43.39 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 Diclofenac acyl glucuronide

Structure for Diclofenac acyl glucuronide

Collision Cross Sections (CCS)