BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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L-Thyroxine

Graphical representations:

L-Thyroxine image

Molecular Formula: C15 H11 N O4 I4

Natural Isotopic Abundance Mass: 776.87002

Mono-Isotopic Molecular Masses:

  • C12N14: 776.6866798467
  • C13N14: 791.7370024137
  • C12N15: 777.6837147399
  • C13N15: 792.7340373069

InCHi String: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

canonical SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N

isomeric SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid

PUBCHEM iupac OPENEYE NAME
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid

PUBCHEM iupac SYSTEMATIC NAME
(2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid

PubChem Substance (SID):   144080924   24900033   124636589
PubChem Compound (CID):   5819
KEGG: Compound ID   D08125
CAS Registry IDs:   51-48-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 51-48-9   MMCD cq_01174   EC Number 200-101-1   MDL number MFCD00002595   Sigma-Aldrich T2376_SIGMA   811 HMDB00248   ChEBI CHEBI:18332   EPA DSSTox 48042   BioCyc L-THYROXINE   Center for Chemical Genomics, University of Michigan CCG-38738   ChEMBL CHEMBL1624

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.