Metabolite Empagliflozin-3-glucuronide

Name

Empagliflozin-3-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 627.04
Monoisotopic: 626.1766189

Chemical Formula

C₂₉H₃₅ClO₁₃

InChI Key

BQXKIDMRXJXROR-QMEKNQMSSA-N

InChI

InChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-24(36)26(20(32)19(11-31)41-25)42-29-23(35)21(33)22(34)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23+,24-,25-,26-,27-,29?/m0/s1

IUPAC Name

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

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])(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]2([H])O)C=C1

Reactions

Empagliflozin

Empagliflozin-3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0201149000-cca758570cf69632ebcf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-0902674000-4f74de94f7f5ca726c4f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000076000-5260a918d6e4500e9aae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-4000191000-858a712821d57597b418
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f7x-2232951000-ac264115c5052bc256f2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005a-5009420000-fdae4017d8ede7e638df

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	221.8512	predicted	DeepCCS 1.0 (2019)
[M+H]+	223.54991	predicted	DeepCCS 1.0 (2019)
[M+Na]+	229.70677	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.368 mg/mL	ALOGPS
logP	0.98	ALOGPS
logP	0.2	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.2	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	204.83 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	146.07 m³·mol^-1	Chemaxon
Polarizability	60.6 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-3-glucuronide

Structure for Empagliflozin-3-glucuronide

Collision Cross Sections (CCS)