Metabolite 2-desmethyltrimetazidine O-glucuronide

Name

2-desmethyltrimetazidine O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 428.438
Monoisotopic: 428.17948049

Chemical Formula

C₁₉H₂₈N₂O₉

InChI Key

CFEXNBHEBZYOHS-PISFYYSOSA-N

InChI

InChI=1S/C19H28N2O9/c1-27-11-4-3-10(9-21-7-5-20-6-8-21)15(16(11)28-2)29-19-14(24)12(22)13(23)17(30-19)18(25)26/h3-4,12-14,17,19-20,22-24H,5-9H2,1-2H3,(H,25,26)/t12-,13-,14+,17-,19?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{2,3-dimethoxy-6-[(piperazin-1-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COC1=C(OC)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(CN2CCNCC2)C=C1

Reactions

Trimetazidine

2-desmethyltrimetazidine, 3-desmethyltrimetazidine, and 4-desmethyltrimetazidine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0130900000-a49bb0a28888fe010aa9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-44e5ef891ea7e4a3254c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufs-2891600000-838ac8181996451f63e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-2907400000-88b1d19f93f4371f9eef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w29-1945200000-84acbc2e9f1a9b0d3cef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-1295100000-7d5d557ef81cdbc59e3d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.96315	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.35872	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.27126	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	21.0 mg/mL	ALOGPS
logP	-1.3	ALOGPS
logP	-3.7	Chemaxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.37	Chemaxon
pKa (Strongest Basic)	9.21	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	150.18 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	102.28 m³·mol^-1	Chemaxon
Polarizability	41.89 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 2-desmethyltrimetazidine O-glucuronide

Structure for 2-desmethyltrimetazidine O-glucuronide

Collision Cross Sections (CCS)