Metabolite Triiodothyronine sulfate
- Name
- Triiodothyronine sulfate
- Description
- Not Available
- Structure
- 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.8147406 predictedDarkChem Lite v0.1.0 [M-H]- 219.67445 predictedDeepCCS 1.0 (2019) [M+H]+ 207.8939406 predictedDarkChem Lite v0.1.0 [M+H]+ 222.18138 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.6444406 predictedDarkChem Lite v0.1.0 [M+Na]+ 228.95518 predictedDeepCCS 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