Metabolite Labetalol C1' Glucuronidated Metabolite (VII)

Name

Labetalol C1' Glucuronidated Metabolite (VII)

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

LQOOOSFQSVHCBK-ZOYKYWDOSA-N

InChI

InChI=1S/C25H32N2O10/c1-12(7-8-13-5-3-2-4-6-13)27-11-17(14-9-15(23(26)33)18(29)16(28)10-14)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h2-6,9-10,12,17,19-22,25,27-32H,7-8,11H2,1H3,(H2,26,33)(H,34,35)/t12?,17?,19-,20-,21+,22-,25?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[1-(3-carbamoyl-4,5-dihydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(CCC1=CC=CC=C1)NCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(C(N)=O)=C(O)C(O)=C1

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	splash10-0umj-1319280000-ba1eaddfe8b1789fafe4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0601090000-9e233b7f210ae6a48c4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxu-3903850000-de13ead421a78cb92834
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-1829240000-4b1ee313b37180d5afd4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3724910000-d5bef1a1f97d547240a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9801210000-d99c84e237f08ed94ae7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.41014	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.23503	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.84084	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 143444

Predicted Properties

Property	Value	Source
logP	-1.3	Chemaxon
pKa (Strongest Acidic)	2.72	Chemaxon
pKa (Strongest Basic)	9.69	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	128.98 m³·mol^-1	Chemaxon
Polarizability	52.85 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 C1' Glucuronidated Metabolite (VII)

Structure for Labetalol C1' Glucuronidated Metabolite (VII)

Collision Cross Sections (CCS)