Marvin  03290616272D          

 24 25  0  0  1  0            999 V2000
    1.3047    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.3228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0192    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -1.7397    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -0.9147    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.7353    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    1.5603    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  5  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 17  1  0  0  0  0
 21 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 23  2  0  0  0  0
 23 21  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <ID>
CHEBI:18332

> <NAME>
L-thyroxine

> <DEFINITION>
The L-enantiomer of thyroxine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7663; CHEBI:45848; CHEBI:13177; CHEBI:21406

> <SYNONYM>
T4; T4; O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine; LT4; levothyroxine; Levothyroxin; L-Thyroxine; L-T4; 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine; 3,5,3',5'-tetraiodo-L-thyronine; 3,5,3',5'-TETRAIODO-L-THYRONINE; 3,3',5,5'-tetraiodo-L-thyronine

> <IUPAC_NAME>
L-thyroxine

> <FORMULA>
C15H11I4NO4

> <MASS>
776.87006

> <MONOISOTOPIC_MASS>
776.68669

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O

> <INCHI>
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

> <INCHIKEY>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7002831

> <CAS_REGISTRY_NUMBER>
51-48-9

> <CHEMIDPLUS>
51-48-9

> <DRUGBANK_ACCESSION>
DB00451

> <KEGG_COMPOUND_ACCESSION>
C01829

> <KEGG_DRUG_ACCESSION>
D08125

> <LINCS_ACCESSION>
LSM-5447

> <PDBECHEM_ACCESSION>
T44

> <WIKIPEDIA_ACCESSION>
Levothyroxine

> <PUBMED_CITATION>
15206581; 18996189; 20483419; 2062236; 21035598; 24216002; 24548294; 24610609

$$$$