08180812482D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
   -4.0258    2.5759    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0270    1.7482    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3141    1.3354    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5947    1.7488    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5979    2.5798    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3160    2.9887    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7405    2.9878    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8799    1.3369    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7421    1.3368    0.0000 I   0  0  0  0  0  0           0  0  0
   -1.1658    1.7501    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4533    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2603    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2600    2.5717    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4599    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1705    2.5685    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8872    2.9771    0.0000 I   0  0  0  0  0  0           0  0  0
   -0.4555    0.5083    0.0000 I   0  0  0  0  0  0           0  0  0
    0.9735    2.9857    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6889    2.5749    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4025    2.9889    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1178    2.5781    0.0000 O   0  5  0  0  0  0           0  0  0
    2.4006    3.8139    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6908    1.7499    0.0000 N   0  3  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  1  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 11 17  1  0     0  0
 13 18  1  0     0  0
  2  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
 10 11  2  0     0  0
 19 23  1  1     0  0
M  CHG  2  21  -1  23   1
M  END
> <ID>
CHEBI:533015

> <NAME>
3,3',5-triiodo-L-thyronine zwitterion

> <DEFINITION>
The amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
3,3',5-triiodo-L-thyronine; (S)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propionic acid

> <IUPAC_NAME>
(2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

> <FORMULA>
C15H12I3NO4

> <MASS>
650.97350

> <MONOISOTOPIC_MASS>
650.79004

> <CHARGE>
0

> <SMILES>
[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O

> <INCHI>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

> <INCHIKEY>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

> <METACYC_ACCESSION>
CPD-10813

$$$$