Marvin  03290616402D          

 26 27  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   -0.9147    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
   -3.6966    0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    1.5603    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6966    2.3853    0.0000 O   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 16  1  0  0  0  0
 21 22  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 22 25  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:35431

> <NAME>
3,3'-diiodo-L-thyronine sulfate

> <STAR>
3

> <SYNONYM>
3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine; 3,3'-T2S; 3,3'-T2 sulfate; 3,3'-diiodothyronine-4-sulfate

> <IUPAC_NAME>
3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine

> <FORMULA>
C15H13I2NO7S

> <MASS>
605.14120

> <MONOISOTOPIC_MASS>
604.85021

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O

> <INCHI>
InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1

> <INCHIKEY>
NBAZIIRGURJZJA-LBPRGKRZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8167585

> <CAS_REGISTRY_NUMBER>
64192-57-0

> <CHEMIDPLUS>
64192-57-0

$$$$