Metabolite 2'-hydroxy-3'-glutathione conjugated diclofenac

Name

2'-hydroxy-3'-glutathione conjugated diclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 619.47
Monoisotopic: 618.0954051

Chemical Formula

C₂₄H₂₈Cl₂N₄O₉S

InChI Key

SJWSJRPRIKGPCS-UIQFTLACSA-N

InChI

InChI=1S/C24H28Cl2N4O9S/c25-13-5-7-17(24(26,39)21(13)30-15-4-2-1-3-12(15)9-19(32)33)40-11-16(22(36)28-10-20(34)35)29-18(31)8-6-14(27)23(37)38/h1-5,7,14,16-17,30,39H,6,8-11,27H2,(H,28,36)(H,29,31)(H,32,33)(H,34,35)(H,37,38)/t14-,16-,17?,24?/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(5-{[2-(carboxymethyl)phenyl]amino}-4,6-dichloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC1C=CC(Cl)=C(NC2=CC=CC=C2CC(O)=O)C1(O)Cl)C(=O)NCC(O)=O)C(O)=O

Reactions

Diclofenac

diclofenac 2',3'-oxide
- diclofenac 2',3'-oxide
  
  2'-hydroxy-3'-glutathione conjugated diclofenac
- diclofenac 2',3'-oxide
  
  3'-hydroxy-2'glutathione conjugated monoclofenac

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v4i-0000249000-0e092300437b0b9eca7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000001000-bc16fe3c1751587d6e85
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9200000000-43bf453ca150f7f296f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2003931000-5d008e35268a1bf554f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9100000000-8a4dd5707691f7347d48
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9301220000-66b7c2445de779ee7d16

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.99043	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.38603	predicted	DeepCCS 1.0 (2019)
[M+Na]+	227.29869	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0157 mg/mL	ALOGPS
logP	-1	ALOGPS
logP	-3	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.8	Chemaxon
pKa (Strongest Basic)	9.31	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	149.21 m³·mol^-1	Chemaxon
Polarizability	58.64 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 2'-hydroxy-3'-glutathione conjugated diclofenac

Structure for 2'-hydroxy-3'-glutathione conjugated diclofenac

Collision Cross Sections (CCS)