Metabolite 3'-hydroxy-2'glutathione conjugated monoclofenac

Name

3'-hydroxy-2'glutathione conjugated monoclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 585.03
Monoisotopic: 584.1343774

Chemical Formula

C₂₄H₂₉ClN₄O₉S

InChI Key

YNZKCNOAGUCBTD-JTSWSMOISA-N

InChI

InChI=1S/C24H29ClN4O9S/c25-13-5-7-17(30)22(21(13)29-15-4-2-1-3-12(15)9-19(32)33)39-11-16(23(36)27-10-20(34)35)28-18(31)8-6-14(26)24(37)38/h1-5,7,14,16-17,22,29-30H,6,8-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t14-,16-,17?,22?/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2-{[2-(carboxymethyl)phenyl]amino}-3-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC(Cl)=C1NC1=CC=CC=C1CC(O)=O)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	splash10-00kr-0000290000-6820900ad08d36c4234c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00yi-4211190000-a77c6cc2c2ee6e5b24c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06tr-0722960000-e590919c01c3314f2890
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-4950230000-71292c05e0ebae105f27
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9101200000-61b8ea015fe758977e98
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7920020000-e97f4751659baeccf5db

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	214.97008	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.36566	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.27818	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0832 mg/mL	ALOGPS
logP	-1.6	ALOGPS
logP	-4	Chemaxon
logS	-3.8	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	144.2 m³·mol^-1	Chemaxon
Polarizability	55.46 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 3'-hydroxy-2'glutathione conjugated monoclofenac

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

Collision Cross Sections (CCS)