Metabolite Sotagliflozin 3-O-glucuronide (M19)

Name

Sotagliflozin 3-O-glucuronide (M19)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 601.06
Monoisotopic: 600.1432108

Chemical Formula

C₂₇H₃₃ClO₁₁S

InChI Key

DSZDNNLQJCVPJE-WJLHEDGBSA-N

InChI

InChI=1S/C27H33ClO11S/c1-3-36-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)28)22-19(31)20(32)24(27(39-22)40-2)38-26-21(33)17(29)18(30)23(37-26)25(34)35/h4-9,11,17-24,26-27,29-33H,3,10H2,1-2H3,(H,34,35)/t17-,18-,19+,20+,21+,22-,23-,24-,26?,27+/m0/s1

IUPAC Name

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

SMILES

CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C=C1

Reactions

Sotagliflozin

Sotagliflozin 3-O-glucuronide (M19)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000339000-fa54e7a8f9cdb18f4a39
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1002190000-9ca05f2e56147e117102
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0178987000-4c2ea281eb714919866b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003s-6139250000-53a59eb8afe8a37ce621
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufs-3941175000-2372f366440cf2837950
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-3529360000-4aa8ea7b8638dbd129e5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.55539	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.20859	predicted	DeepCCS 1.0 (2019)
[M+Na]+	238.36543	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.179 mg/mL	ALOGPS
logP	2.09	ALOGPS
logP	2.28	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.31	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	175.37 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	143.15 m³·mol^-1	Chemaxon
Polarizability	60.77 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 Sotagliflozin 3-O-glucuronide (M19)

Structure for Sotagliflozin 3-O-glucuronide (M19)

Collision Cross Sections (CCS)