Metabolite Empagliflozin-2-glucuronide

Name

Empagliflozin-2-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 629.05
Monoisotopic: 628.192269

Chemical Formula

C₂₉H₃₇ClO₁₃

InChI Key

SSGNMNBXBFXKOQ-JHSYWPJOSA-N

InChI

InChI=1S/C29H37ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-26(22(34)20(32)19(11-31)41-25)42-29-24(36)21(33)23(35)27(43-29)28(37)38/h1-6,10,17,19-29,31-38H,7-9,11-12H2/t17-,19+,20+,21-,22-,23-,24+,25-,26+,27-,29+/m0/s1

IUPAC Name

(2R,3R,4S,5S,6S)-2-{[(2S,3R,5S,6R)-2-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(dihydroxymethyl)oxane-3,4,5-triol

SMILES

[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)[C@@]2([H])O[C@@H]2O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1

Reactions

Empagliflozin

Empagliflozin-2-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc0-1002849000-fee1710638fef55036a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-9000084000-4948eb41f7b90f978cf4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc0-0105922000-73efad848944a7981939
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-8000091000-e0edae5d882733fffec5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-5118698000-8241e91592a4af57ec12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-9005411000-e91cf1be5c21397dfd72

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	225.30095	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.02466	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.43048	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.7 mg/mL	ALOGPS
logP	0.23	ALOGPS
logP	-0.48	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.26	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	207.99 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	147.23 m³·mol^-1	Chemaxon
Polarizability	61.22 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Empagliflozin-2-glucuronide

Structure for Empagliflozin-2-glucuronide

Collision Cross Sections (CCS)