Ketcher 11211916002D 1   1.00000     0.00000     0

 14 14  0     1  0            999 V2000
    6.4621  -11.9450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.5243  -12.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583  -11.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583  -10.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922  -12.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923  -13.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9262  -11.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603  -12.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602  -13.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942  -11.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282  -12.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941  -13.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282  -13.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621  -13.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  5  6  1  1     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  8  2  0     0  0
 10  8  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 12 13  2  0     0  0
 14 13  1  0     0  0
  1 11  1  0     0  0
M  END
> <ID>
CHEBI:27847

> <NAME>
3-iodo-L-tyrosine

> <DEFINITION>
The monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1562; CHEBI:43609; CHEBI:20089

> <SYNONYM>
MIT; 3-IODO-TYROSINE; 3-Iodo-L-tyrosine; (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

> <IUPAC_NAME>
3-iodo-L-tyrosine

> <FORMULA>
C9H10INO3; C9H10INO3

> <MASS>
307.087

> <MONOISOTOPIC_MASS>
306.97054

> <CHARGE>
0

> <SMILES>
IC1=CC(C[C@@H](C(O)=O)N)=CC=C1O

> <INCHI>
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <INCHIKEY>
UQTZMGFTRHFAAM-ZETCQYMHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2941266

> <CAS_REGISTRY_NUMBER>
70-78-0

> <GMELIN_REGISTRY_NUMBER>
2110934

> <REAXYS_REGISTRY_NUMBER>
2941266

> <CHEMIDPLUS>
70-78-0

> <DRUGBANK_ACCESSION>
DB01758

> <KEGG_COMPOUND_ACCESSION>
C02515

> <METACYC_ACCESSION>
CPD-12288

> <PDBECHEM_ACCESSION>
IYR

> <WIKIPEDIA_ACCESSION>
3-Iodotyrosine

> <PUBMED_CITATION>
12585904; 15206581; 19278648; 21290538; 8812261

$$$$