Metabolite Labetalol Glucuronide Metabolite (X)

Name

Labetalol Glucuronide Metabolite (X)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 500.504
Monoisotopic: 500.17948049

Chemical Formula

C₂₅H₂₈N₂O₉

InChI Key

NFCZCRKJEDJTHD-PTPXEQIWSA-N

InChI

InChI=1S/C25H28N2O9/c1-12(7-8-13-5-3-2-4-6-13)27-10-9-14-11-15(18(28)16(17(14)27)23(26)32)35-25-21(31)19(29)20(30)22(36-25)24(33)34/h2-6,9-12,19-22,25,28-31H,7-8H2,1H3,(H2,26,32)(H,33,34)/t12?,19-,20-,21+,22-,25?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[7-carbamoyl-6-hydroxy-1-(4-phenylbutan-2-yl)-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(CCC1=CC=CC=C1)N1C=CC2=C1C(C(N)=O)=C(O)C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2

Reactions

Labetalol

Labetalol 3-hydroxylated Metabolite (VI)
- Labetalol 3-hydroxylated Metabolite (VI)
  
  Labetalol C1' Glucuronidated Metabolite (VII) and Labetalol C3 Glucuronidated Metabolite (VIII)
- Labetalol 3-hydroxylated Metabolite (VI)
  
  Labetalol Theoretical Metabolite (IX)
  - Labetalol Theoretical Metabolite (IX)
    
    Labetalol Glucuronide Metabolite (X) and Labetalol Glucuronide Metabolite (XI)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009110000-3861f5b9f75231be5a58
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05ai-0057900000-f1f0f161d569903257ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a7i-0019300000-2b1eef785e0a1dac8cb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0600-5239300000-7aa3ee7d0f77c281e79c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r6-6904510000-1c39cec2fc3428cc81e2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2369300000-2017433c5e3be986caf2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.717	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.54189	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.48001	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 143448

Predicted Properties

Property	Value	Source
logP	2.12	Chemaxon
pKa (Strongest Acidic)	3	Chemaxon
pKa (Strongest Basic)	-1.6	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	184.7 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	125.48 m³·mol^-1	Chemaxon
Polarizability	49.64 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Labetalol Glucuronide Metabolite (X)

Structure for Labetalol Glucuronide Metabolite (X)

Collision Cross Sections (CCS)