Metabolite Triiodothyronine sulfate

Name

Triiodothyronine sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 731.037
Monoisotopic: 730.746852693

Chemical Formula

C₁₅H₁₂I₃NO₇S

InChI Key

XBQYQXVJBNDCGY-LBPRGKRZSA-N

InChI

InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1

IUPAC Name

(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

SMILES

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

Reactions

Liothyronine

Triiodothyronine sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-053l-5013009000-1c6c0500627c3200e1ed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00li-0000009500-4e6c3b140088a8a7ce98
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000001900-1f20eb318f9ff63038d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0000009100-dd5ab3370b557b21152d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-5900003400-e9fe48b7e5cafc432aac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1000093000-f303a6c5cd0af3e085ac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1900000000-b353b1b6550c303a3b8d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.8147406	predicted	DarkChem Lite v0.1.0
[M-H]-	219.67445	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.8939406	predicted	DarkChem Lite v0.1.0
[M+H]+	222.18138	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.6444406	predicted	DarkChem Lite v0.1.0
[M+Na]+	228.95518	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0003036
ChemSpider: 108983
ChEBI: 35432
ChEMBL: CHEMBL2074889
ZINC: ZINC000085552312

Predicted Properties

Property	Value	Source
Water Solubility	0.0111 mg/mL	ALOGPS
logP	0.4	ALOGPS
logP	3.39	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.8	Chemaxon
pKa (Strongest Basic)	9.43	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	136.15 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	123.42 m³·mol^-1	Chemaxon
Polarizability	49.26 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Triiodothyronine sulfate

Structure for Triiodothyronine sulfate

Collision Cross Sections (CCS)