Marvin  03290616102D          

 22 23  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  3  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
   -2.2677    0.7353    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
  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 17  1  0  0  0  0
 22 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 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
> <ID>
CHEBI:35430

> <NAME>
3,3'-diiodothyronine

> <STAR>
3

> <SYNONYM>
O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine; 3,3'-T2; 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

> <IUPAC_NAME>
3,3'-diiodothyronine

> <FORMULA>
C15H13I2NO4

> <MASS>
525.07700

> <MONOISOTOPIC_MASS>
524.89340

> <CHARGE>
0

> <SMILES>
NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

> <INCHI>
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)

> <INCHIKEY>
CPCJBZABTUOGNM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2674477

> <CAS_REGISTRY_NUMBER>
70-40-6

> <CHEMIDPLUS>
70-40-6

$$$$