Metabolite 5-hydroxy-4-glutathione conjugated diclofenac

Name

5-hydroxy-4-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

WKRGHIVLZXCMFQ-HOCLYGCPSA-N

InChI

InChI=1S/C24H26Cl2N4O9S/c25-12-2-1-3-13(26)22(12)30-15-8-18(17(31)6-11(15)7-20(33)34)40-10-16(23(37)28-9-21(35)36)29-19(32)5-4-14(27)24(38)39/h1-3,6,8,14,16,30-31H,4-5,7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t14-,16-/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-2-{[4-(carboxymethyl)-5-[(2,6-dichlorophenyl)amino]-2-hydroxyphenyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC1=C(O)C=C(CC(O)=O)C(NC2=C(Cl)C=CC=C2Cl)=C1)C(=O)NCC(O)=O)C(O)=O

Reactions

Diclofenac

5-hydroxy diclofenac

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1000289000-33e68a46845ef019e7f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-7720394000-08a1f8f54f4fba5713fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00e9-3017950000-55d042366b3a6be1a7cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00bc-9711360000-86011a796565b7bbbea5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9013300000-c90aa9c88fa39bc2fef0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9522330000-d1d83a21878d462c32af

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.85455	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.90031	predicted	DeepCCS 1.0 (2019)
[M+Na]+	226.81349	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0118 mg/mL	ALOGPS
logP	-0.15	ALOGPS
logP	-1.2	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.73	Chemaxon
pKa (Strongest Basic)	9.11	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	58.35 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 5-hydroxy-4-glutathione conjugated diclofenac

Structure for 5-hydroxy-4-glutathione conjugated diclofenac

Collision Cross Sections (CCS)