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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dl-6105300970-92a8e9f8a792df6f5ea8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-0000000390-071d94b9139fb7a11a69
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000000090-887d6978ca00a12bbd25
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-5900200240-a8e8c40f37624059e982
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0000000980-1886916a32a6ff27e5c8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000200-a2c59585c94fd35972cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc0-0000000900-81327f57a321bbdb50c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.6523674
predicted
DarkChem Lite v0.1.0
[M-H]-228.81265
predicted
DeepCCS 1.0 (2019)
[M+H]+206.0633674
predicted
DarkChem Lite v0.1.0
[M+H]+231.17065
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.5098674
predicted
DarkChem Lite v0.1.0
[M+Na]+237.2638
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0002728
ChemSpider
116397
ChEMBL
CHEMBL2074953
ZINC
ZINC000096077628
Predicted Properties
PropertyValueSource
Water Solubility0.00471 mg/mLALOGPS
logP0.81ALOGPS
logP4.31Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-2.9Chemaxon
pKa (Strongest Basic)9.43Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area136.15 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity136.78 m3·mol-1Chemaxon
Polarizability54.41 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon