Metabolite Thyroxine sulfate
- Name
- Thyroxine sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 856.933
Monoisotopic: 856.643496081 - Chemical Formula
- C15H11I4NO7S
- InChI Key
- QYXIJUZWSSQICT-LBPRGKRZSA-N
- InChI
- InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoic acid
- SMILES
- N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O
- Reactions
- Dextrothyroxine Thyroxine sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.6523674 predictedDarkChem Lite v0.1.0 [M-H]- 228.81265 predictedDeepCCS 1.0 (2019) [M+H]+ 206.0633674 predictedDarkChem Lite v0.1.0 [M+H]+ 231.17065 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.5098674 predictedDarkChem Lite v0.1.0 [M+Na]+ 237.2638 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002728
- ChemSpider
- 116397
- ChEMBL
- CHEMBL2074953
- ZINC
- ZINC000096077628
- Predicted Properties
Property Value Source Water Solubility 0.00471 mg/mL ALOGPS logP 0.81 ALOGPS logP 4.31 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) -2.9 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 136.78 m3·mol-1 Chemaxon Polarizability 54.41 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