Metabolite Mirabegron O-glucuronide

Name

Mirabegron O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Mirabegron M11 metabolite

UNII

GR82L4OOM4

CAS number

Not Available

Weight

Average: 572.63
Monoisotopic: 572.19408518

Chemical Formula

C₂₇H₃₂N₄O₈S

InChI Key

SKLQDOWMJNKLOR-JBWRIQTRSA-N

InChI

InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)/t19-,21-,22-,23+,24-,26+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-[(1R)-2-[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)amino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC=CC=C3)C=C2)=CS1

Reactions

Mirabegron

Mirabegron O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-0129050000-48e6739814fdde4cf396
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00bc-0900050000-b23b005dbf9505711a28
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0798030000-1f1308399cfb5df57741
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fi4-1912360000-d63609613dd20a518dec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920130000-70b647e63c1ea673d69f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01u1-3845930000-d51e36e1401092492a11

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.63016	predicted	DeepCCS 1.0 (2019)
[M+H]+	225.45505	predicted	DeepCCS 1.0 (2019)
[M+Na]+	231.06087	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084140
ChEMBL: CHEMBL3542407
ZINC: ZINC000299853987

Predicted Properties

Property	Value	Source
Water Solubility	0.0196 mg/mL	ALOGPS
logP	1.15	ALOGPS
logP	-1	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.25	Chemaxon
pKa (Strongest Basic)	9.55	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	196.49 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	145.51 m³·mol^-1	Chemaxon
Polarizability	58.82 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 Mirabegron O-glucuronide

Structure for Mirabegron O-glucuronide

Collision Cross Sections (CCS)