Metabolite Labetalol Phenolic Glucuronide Metabolite (V)

Name

Labetalol Phenolic Glucuronide Metabolite (V)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 520.535
Monoisotopic: 520.205695238

Chemical Formula

C₂₅H₃₂N₂O₁₀

InChI Key

KCEJCVJALDWNQV-DAFDMZOXSA-N

InChI

InChI=1S/C25H32N2O10/c1-12(27-11-18(29)14-6-9-17(28)16(10-14)23(26)33)2-3-13-4-7-15(8-5-13)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h4-10,12,18-22,25,27-32H,2-3,11H2,1H3,(H2,26,33)(H,34,35)/t12?,18?,19-,20-,21+,22-,25?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[4-(3-{[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino}butyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(CCC1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1

Reactions

Labetalol

Labetalol Hydroxylated Metabolite (IV)
- Labetalol Hydroxylated Metabolite (IV)
  
  Labetalol Phenolic Glucuronide Metabolite (V)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0709140000-44d22a4910494cc5844a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016u-0714190000-875762729616a3a016ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0719020000-1126442eace5de07b661
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-3915530000-1ba3dfa9d5d38e4eae89
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f8a-0904210000-732d580d4d86d5b1da19
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-0916310000-9ccf31bdfb8ffb05e652

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.39294	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.21783	predicted	DeepCCS 1.0 (2019)
[M+Na]+	216.82365	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 143442

Predicted Properties

Property	Value	Source
logP	-1.8	Chemaxon
pKa (Strongest Acidic)	2.99	Chemaxon
pKa (Strongest Basic)	9.81	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	212.03 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	128.71 m³·mol^-1	Chemaxon
Polarizability	53.6 Å³	Chemaxon
Number of Rings	3	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 Phenolic Glucuronide Metabolite (V)

Structure for Labetalol Phenolic Glucuronide Metabolite (V)

Collision Cross Sections (CCS)