Metabolite hydroxyrepaglinide

Name

hydroxyrepaglinide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 468.5851
Monoisotopic: 468.262422272

Chemical Formula

C₂₇H₃₆N₂O₅

InChI Key

OBMAZJVHPAVADF-UHFFFAOYSA-N

InChI

InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)

IUPAC Name

2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid

SMILES

CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O

Reactions

Repaglinide

hydroxyrepaglinide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f89-1525900000-1959b7f9262511e8be3a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0050900000-5354dcc6521b8f667bcf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0190400000-7210295f96e804e69b11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0928700000-cc28267a1dcc75bc37c4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fdk-5290500000-3fed2deb04c2df34bee8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0950100000-83d950c548d19cade2f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0hie-2946300000-c14035c921cc227e5029

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	234.9869761	predicted	DarkChem Lite v0.1.0
[M-H]-	235.2726761	predicted	DarkChem Lite v0.1.0
[M-H]-	208.20007	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.2226761	predicted	DarkChem Lite v0.1.0
[M+H]+	234.0427761	predicted	DarkChem Lite v0.1.0
[M+H]+	210.55806	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.1263761	predicted	DarkChem Lite v0.1.0
[M+Na]+	234.6841761	predicted	DarkChem Lite v0.1.0
[M+Na]+	216.6512	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060979
ChemSpider: 22547080
ChEBI: 183883

Predicted Properties

Property	Value	Source
Water Solubility	0.00851 mg/mL	ALOGPS
logP	4.02	ALOGPS
logP	4.36	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.86	Chemaxon
pKa (Strongest Basic)	3.04	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	102.59 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	133.71 m³·mol^-1	Chemaxon
Polarizability	52.1 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite hydroxyrepaglinide

Structure for hydroxyrepaglinide

Collision Cross Sections (CCS)