Marvin  03290615332D          

 23 24  0  0  1  0            999 V2000
    1.3992    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.2578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1136    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -1.8047    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.9797    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.4953    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    0.2578    0.0000 C   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  0  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 18  1  0  0  0  0
 23 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <ID>
CHEBI:28774

> <NAME>
3,3',5'-triiodothyronine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1365; CHEBI:19863

> <SYNONYM>
Triiodothyronine, reverse; Reverse triiodothyronine; O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine; 4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine; 3,3',5'-Triiodothyronine

> <IUPAC_NAME>
3,3',5'-triiodothyronine

> <FORMULA>
C15H12I3NO4

> <MASS>
650.97353

> <MONOISOTOPIC_MASS>
650.79004

> <CHARGE>
0

> <SMILES>
NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O

> <INCHI>
InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)

> <INCHIKEY>
HZCBWYNLGPIQRK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2823534

> <CAS_REGISTRY_NUMBER>
5817-39-0

> <CHEMIDPLUS>
5817-39-0

> <KEGG_COMPOUND_ACCESSION>
C07639

$$$$