Metabolite Ertugliflozin M2 metabolite

Name

Ertugliflozin M2 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 408.83
Monoisotopic: 408.0975807

Chemical Formula

C₂₀H₂₁ClO₇

InChI Key

UHORDSFKUFJGMW-KNJMJIDISA-N

InChI

InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1

IUPAC Name

(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

SMILES

OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)C1=CC=C(Cl)C(CC2=CC=C(O)C=C2)=C1

Reactions

Ertugliflozin

Ertugliflozin M2 metabolite
- Ertugliflozin M2 metabolite
  
  Ertugliflozin M5a metabolite and Ertugliflozin M5b metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-d819c51ea8db7e703f3a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-0009100000-8cfac3e283a857bc6bf8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4m-1009400000-aee30b9a71a19ddc7e51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003s-5009000000-8b910238c4621d876978
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016s-0059000000-dcf5086903484ec11c16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-9005000000-0645df89b2eb45cdb758

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.19127	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.48793	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.40086	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58994476
BindingDB: 119375
ChEMBL: CHEMBL3527603
ZINC: ZINC000068267562

Predicted Properties

Property	Value	Source
Water Solubility	0.341 mg/mL	ALOGPS
logP	1.52	ALOGPS
logP	1.81	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.11	Chemaxon
pKa (Strongest Basic)	-3.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	119.61 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	99.84 m³·mol^-1	Chemaxon
Polarizability	40.53 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Ertugliflozin M2 metabolite

Structure for Ertugliflozin M2 metabolite

Collision Cross Sections (CCS)