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Showing NP-Card for 3,5-Diiodo-L-tyrosine (NP0000520)

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Record Information
Version1.0
Created at2006-08-12 21:39:17 UTC
Updated at2021-06-29 00:47:49 UTC
NP-MRD IDNP0000520
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Diiodo-L-tyrosine
Description3,5-Diiodo-L-tyrosine, also known as diiy or DIT, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3,5-Diiodo-L-tyrosine exists in all living organisms, ranging from bacteria to humans. In humans, 3,5-diiodo-L-tyrosine is involved in thyroid hormone synthesis. 3,5-Diiodo-L-tyrosine is a product from the iodination of monoiodotyrosine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000520 (3,5-Diiodo-L-tyrosine)

TYI
  Mrv1652305261923582D          

 16 16  0  0  0  0            999 V2000
   -0.0572    1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -2.4495    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.0255    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0000520 (3,5-Diiodo-L-tyrosine)

HMDB0003474
     RDKit          3D
3,5-Diiodo-L-tyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2814   -1.0889   -0.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -0.5518   -0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9081   -0.7617   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.2537   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.1210    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -0.7387    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -2.0469    1.7970 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.5307    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.9479    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    1.3798   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    3.3398   -0.7219 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.0040   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    0.8459    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    1.4193   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.5192    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6132   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -2.1129   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -1.2021    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.8495   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.3038   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -2.1356    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.2873    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.6957   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.8103    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  3 20  1  0
  5 21  1  0
  9 22  1  0
 12 23  1  0
 15 24  1  0
M  END
Download

3D SDF for NP0000520 (3,5-Diiodo-L-tyrosine)

TYI
  Mrv1652305261923582D          

 16 16  0  0  0  0            999 V2000
   -0.0572    1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -2.4495    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.0255    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(CC1=CC(I)=C(O)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
NYPYHUZRZVSYKL-ZETCQYMHSA-N

> <FORMULA>
C9H9I2NO3

> <MOLECULAR_WEIGHT>
432.9816

> <EXACT_MASS>
432.867179999

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
29.104949295435578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.3690120783842349

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.248809557381356

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4803141368137829

> <JCHEM_PKA_STRONGEST_BASIC>
9.448403835672156

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
73.82220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodotyrosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000520 (3,5-Diiodo-L-tyrosine)

HMDB0003474
     RDKit          3D
3,5-Diiodo-L-tyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2814   -1.0889   -0.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -0.5518   -0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9081   -0.7617   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.2537   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.1210    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -0.7387    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -2.0469    1.7970 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.5307    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.9479    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    1.3798   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    3.3398   -0.7219 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.0040   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    0.8459    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    1.4193   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.5192    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6132   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -2.1129   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -1.2021    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.8495   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.3038   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -2.1356    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.2873    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.6957   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.8103    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  3 20  1  0
  5 21  1  0
  9 22  1  0
 12 23  1  0
 15 24  1  0
M  END
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PDB for NP0000520 (3,5-Diiodo-L-tyrosine)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TYI                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  N   UNK     0      -0.107   2.358   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.227   1.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.227   0.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.107  -0.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.107  -2.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.440  -3.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.440   0.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.774  -0.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.774  -2.262   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.108  -3.032   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.561   2.358   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.561   3.898   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.894   1.588   0.000  0.00  0.00           O+0
HETATM   14  I   UNK     0      -1.440  -4.572   0.000  0.00  0.00           I+0
HETATM   15  I   UNK     0      -4.108   0.048   0.000  0.00  0.00           I+0
HETATM   16  H   UNK     0       0.283   1.043   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   11   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9   14                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6                                                            
CONECT   15    8                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for NP0000520 (3,5-Diiodo-L-tyrosine)

COMPND    HMDB0003474
HETATM    1  N1  UNL     1      -3.281  -1.089  -0.852  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.076  -0.552  -0.246  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.908  -0.762  -1.162  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.374  -0.254  -0.648  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.132  -1.121   0.113  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.331  -0.739   0.625  1.00  0.00           C  
HETATM    7  I1  UNL     1       3.521  -2.047   1.797  1.00  0.00           I  
HETATM    8  C6  UNL     1       2.838   0.531   0.405  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.064   0.948   0.918  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.079   1.380  -0.349  1.00  0.00           C  
HETATM   11  I2  UNL     1       2.802   3.340  -0.722  1.00  0.00           I  
HETATM   12  C8  UNL     1       0.869   1.004  -0.870  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.259   0.846   0.186  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.347   1.419  -0.022  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.235   1.519   0.818  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.141  -0.613  -0.512  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.320  -2.113  -0.852  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.887  -1.202   0.658  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.827  -1.850  -1.350  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.107  -0.304  -2.169  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.789  -2.136   0.323  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.596   0.287   1.472  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.280   1.696  -1.468  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.285   1.810   1.803  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    5   12
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    8    9   10
CONECT    9   22
CONECT   10   11   12   12
CONECT   12   23
CONECT   13   14   14   15
CONECT   15   24
END
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SMILES for NP0000520 (3,5-Diiodo-L-tyrosine)

[H][C@](N)(CC1=CC(I)=C(O)C(I)=C1)C(O)=O
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INCHI for NP0000520 (3,5-Diiodo-L-tyrosine)

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
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Synonyms
ValueSource
(2S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acidChEBI
3,5-DiiodotyrosineChEBI
DiiodotyrosineChEBI
DiIYChEBI
DITChEBI
L-3,5-DiiodotyrosineChEBI
L-DiiodotyrosineChEBI
(2S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoateGenerator
3,5-DiiodotyrocineHMDB
3,5-Iodo-L-tyrosineHMDB
3,5-L-DiiodotyrosineHMDB
4-Hydroxy-3,5-diiodophenylalanineHMDB
Iodogorgoic acidHMDB
Acid, iodogorgoicHMDB
Chemical FormulaC9H9I2NO3
Average Mass432.9816 Da
Monoisotopic Mass432.86718 Da
IUPAC Name(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Traditional Name3,5-diiodotyrosine
CAS Registry Number300-39-0
SMILES
[H][C@](N)(CC1=CC(I)=C(O)C(I)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChI KeyNYPYHUZRZVSYKL-ZETCQYMHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Homo sapiensLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Mus musculusLOTUS Database
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • 2-iodophenol
  • 2-halophenol
  • Aralkylamine
  • Halobenzene
  • Phenol
  • Iodobenzene
  • Aryl iodide
  • Monocyclic benzene moiety
  • Benzenoid
  • Aryl halide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organoiodide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.62 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP-0.7ALOGPS
logP0.37ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.48ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.82 m³·mol⁻¹ChemAxon
Polarizability29.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003474
DrugBank IDDB03374
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023181
KNApSAcK IDNot Available
Chemspider ID8946
KEGG Compound IDC01060
BioCyc IDNot Available
BiGG ID36719
Wikipedia LinkNot Available
METLIN ID6940
PubChem Compound9305
PDB IDNot Available
ChEBI ID15768
Good Scents IDNot Available
References
General References
  1. Ismail-Beigi F, Rahimifar M: A variant of iodotyrosine-dehalogenase deficiency. J Clin Endocrinol Metab. 1977 Mar;44(3):499-506. [PubMed:838849 ]
  2. Bismuth J, Castay M, Lissitzky S: Binding of 3,5-diiodotyrosine to serum proteins. Clin Chim Acta. 1976 Jun 15;69(3):417-22. [PubMed:59643 ]
  3. Tompkins RK, Croke JC: Bile acids inhibit pepsin activity against a refined substrate. Am J Surg. 1980 Feb;139(2):237-9. [PubMed:6766680 ]
  4. Nelson JC, Weiss RM, Lewis JE, Wilcox RB, Palmer FJ: A multiple ligand-binding radioimmunoassay of diiodotyrosine. J Clin Invest. 1974 Feb;53(2):416-22. doi: 10.1172/JCI107575. [PubMed:11344555 ]
  5. Shionoya H, Sugihara Y, Okano K, Sagami F, Mikami T, Katayama K: Studies on experimental iodine allergy: 1. Antigen recognition of guinea pig anti-iodine antibody. J Toxicol Sci. 2004 May;29(2):131-6. doi: 10.2131/jts.29.131. [PubMed:15206581 ]