Metabolite Thyroxine glucuronide

Name

Thyroxine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 952.9941
Monoisotopic: 952.718769513

Chemical Formula

C₂₁H₁₉I₄NO₁₀

InChI Key

RGHRJBIKIYUHEV-SGPDEFQSSA-N

InChI

InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(I)=C2)C(I)=C1)C(O)=O

Reactions

Dextrothyroxine

Thyroxine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9200000177-7f38a6d9c578b853bf07
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0000000029-acf19994cbcbdbfdc58f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0700010009-5c87019fd206c2a2f6e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06rl-0000000079-06d78465feff9cb43297
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0h0r-1500000094-322496928aecf18c2505
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0api-1300000395-5dc10ee7e7c2b28505ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000082-4abd1d2c5ba258de04c8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	234.0919422	predicted	DarkChem Lite v0.1.0
[M-H]-	262.6989	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.3183422	predicted	DarkChem Lite v0.1.0
[M+H]+	264.52377	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.8701422	predicted	DarkChem Lite v0.1.0
[M+Na]+	270.1296	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010326
ChemSpider: 134339
ChEBI: 193940

Predicted Properties

Property	Value	Source
Water Solubility	0.0731 mg/mL	ALOGPS
logP	0.58	ALOGPS
logP	1.69	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.26	Chemaxon
pKa (Strongest Basic)	9.43	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	189 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	158.8 m³·mol^-1	Chemaxon
Polarizability	63.82 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Thyroxine glucuronide

Structure for Thyroxine glucuronide

Collision Cross Sections (CCS)