Metabolite 4'-hydroxy-3'-glutathione conjugated diclofenac

Name

4'-hydroxy-3'-glutathione conjugated diclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 617.45
Monoisotopic: 616.079755

Chemical Formula

C₂₄H₂₆Cl₂N₄O₉S

InChI Key

YJUAUVMEWPNZGU-ZFWWWQNUSA-N

InChI

InChI=1S/C24H26Cl2N4O9S/c25-12-8-16(31)22(20(26)21(12)30-14-4-2-1-3-11(14)7-18(33)34)40-10-15(23(37)28-9-19(35)36)29-17(32)6-5-13(27)24(38)39/h1-4,8,13,15,30-31H,5-7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t13-,15-/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(3-{[2-(carboxymethyl)phenyl]amino}-2,4-dichloro-6-hydroxyphenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC1=C(O)C=C(Cl)C(NC2=CC=CC=C2CC(O)=O)=C1Cl)C(=O)NCC(O)=O)C(O)=O

Reactions

Diclofenac

4'-Hydroxydiclofenac
- 4'-Hydroxydiclofenac
  
  4'-hydroxy-3'-glutathione conjugated diclofenac
- 4'-Hydroxydiclofenac
  
  4'-hydroxy-2'-glutathione conjugated monoclofenac

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000179000-59a1cf4f1694201d5ab5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xs-6200194000-62285c2d55b512ba2861
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ds-2003970000-99cc5682f7944056f039
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-5910130000-a46257fcbe677e1e96b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9200310000-722291015c25abe8c9cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9200000000-a423d7cc9ab9c9df4214

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.3643	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.75989	predicted	DeepCCS 1.0 (2019)
[M+Na]+	226.67278	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0115 mg/mL	ALOGPS
logP	-0.07	ALOGPS
logP	-1.2	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.68	Chemaxon
pKa (Strongest Basic)	9.36	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	228.38 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	145.08 m³·mol^-1	Chemaxon
Polarizability	58.29 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 4'-hydroxy-3'-glutathione conjugated diclofenac

Structure for 4'-hydroxy-3'-glutathione conjugated diclofenac

Collision Cross Sections (CCS)