Metabolite Propranolol Glucuronide

Name

Propranolol Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

64CG9RE9H6

CAS number

Not Available

Weight

Average: 435.473
Monoisotopic: 435.189316898

Chemical Formula

C₂₂H₂₉NO₈

InChI Key

PCALHJGQCKATMK-QVKBUXFFSA-N

InChI

InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylic acid

SMILES

CC(C)NCC(COC1=CC=CC2=C1C=CC=C2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Propranolol

Propranolol Glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0290200000-2a5df6ffe71f8512d86e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1890400000-e7c374747ecd8ddffb1a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-5940100000-8077e4b07d66289e582f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-0901000000-6450f926a91b3bc88d0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0920000000-b24322a0f8c079c67d76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003j-1900000000-1132a0fa29465df2e2cc

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.61081	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.0064	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.56345	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8224158

Predicted Properties

Property	Value	Source
Water Solubility	0.888 mg/mL	ALOGPS
logP	0.88	ALOGPS
logP	-1.3	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.03	Chemaxon
pKa (Strongest Basic)	9.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	137.71 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	109.11 m³·mol^-1	Chemaxon
Polarizability	45.39 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 Propranolol Glucuronide

Structure for Propranolol Glucuronide

Collision Cross Sections (CCS)