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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 16:23:06 UTC

Update Date

2021-10-13 04:47:40 UTC

HMDB ID

HMDB0005869

Secondary Accession Numbers

HMDB05869

Metabolite Identification

Common Name

3,3'-Diiodothyronine

Description

3,3'-Diiodothyronine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3,3'-Diiodothyronine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,3'-diiodothyronine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,3'-Diiodothyronine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0005869
     RDKit          3D
3,3'-Diiodothyronine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.1747    0.8198   -0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.6893   -0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3669   -0.7610   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.0337   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -1.3649    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.6203    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.5551    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.8153    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.8386    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.1888    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.2175    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    1.0865   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    2.0675   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.4030   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.3819   -0.5376 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    0.4531    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.2253   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.1542   -2.6369 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.9703   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.2609    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.3007    1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.7967    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    0.8971    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -0.0183   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.3058   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -1.3648    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.0757   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.4185    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.8777    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.2250    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.4440    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.0098   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7456   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.7147   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    2.6659    1.6401 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  4  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  6
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 19 34  1  0
 22 35  1  0
M  END


  Mrv0541 02231220312D          

 22 23  0  0  1  0            999 V2000
   14.9156  -15.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4406  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -16.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -16.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -14.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -18.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405  -15.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6780  -17.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4406  -18.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405  -14.2548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0280  -17.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156  -14.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280  -19.2556    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -17.8270    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -13.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031  -17.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -13.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -14.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -17.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005869

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
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)/t12-/m1/s1

> <INCHI_KEY>
CPCJBZABTUOGNM-GFCCVEGCSA-N

> <FORMULA>
C15H13I2NO4

> <MOLECULAR_WEIGHT>
525.077

> <EXACT_MASS>
524.893394749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.432239055890356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.8695015556014722

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.504080013009542

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7536693906174272

> <JCHEM_PKA_STRONGEST_BASIC>
9.497536714228461

> <JCHEM_POLAR_SURFACE_AREA>
92.78000000000002

> <JCHEM_REFRACTIVITY>
100.06300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-diiodo-L-thyronine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005869
     RDKit          3D
3,3'-Diiodothyronine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.1747    0.8198   -0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.6893   -0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3669   -0.7610   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.0337   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -1.3649    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.6203    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.5551    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.8153    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.8386    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.1888    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.2175    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    1.0865   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    2.0675   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.4030   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.3819   -0.5376 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    0.4531    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.2253   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.1542   -2.6369 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.9703   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.2609    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.3007    1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.7967    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    0.8971    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -0.0183   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.3058   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -1.3648    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.0757   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.4185    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.8777    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.2250    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.4440    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.0098   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7456   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.7147   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    2.6659    1.6401 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  4  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  6
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 19 34  1  0
 22 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.842 -29.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.762 -31.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.222 -31.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.072 -30.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.152 -30.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.152 -27.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.762 -34.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.382 -29.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.532 -33.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.222 -34.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.382 -31.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.382 -26.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.452 -33.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.842 -31.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.842 -26.609   0.000  0.00  0.00           C+0
HETATM   16  I   UNK     0      22.452 -35.944   0.000  0.00  0.00           I+0
HETATM   17  I   UNK     0      30.152 -33.277   0.000  0.00  0.00           I+0
HETATM   18  N   UNK     0      30.152 -25.275   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      20.912 -33.277   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.072 -25.275   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      27.072 -27.942   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.072 -33.277   0.000  0.00  0.00           O+0
CONECT    1    4    8                                                       
CONECT    2    9    3                                                       
CONECT    3    2   13                                                       
CONECT    4    1   14                                                       
CONECT    5    8   11                                                       
CONECT    6    8   12                                                       
CONECT    7   10    9                                                       
CONECT    8    1    5    6                                                  
CONECT    9    2    7   22                                                  
CONECT   10    7   16   13                                                  
CONECT   11    5   14   17                                                  
CONECT   12    6   18   15                                                  
CONECT   13    3   10   19                                                  
CONECT   14    4   11   22                                                  
CONECT   15   12   20   21                                                  
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   15                                                            
CONECT   21   15                                                            
CONECT   22    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0005869
HETATM    1  N1  UNL     1      -5.175   0.820  -0.496  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.752   0.689  -0.256  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.367  -0.761  -0.420  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.944  -1.034  -0.201  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.450  -1.365   1.045  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.111  -1.620   1.257  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.810  -1.555   0.215  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.152  -1.815   0.443  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.112  -0.839   0.246  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.466  -1.189   0.292  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.424  -0.217   0.098  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.050   1.086  -0.139  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.037   2.068  -0.336  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.711   1.403  -0.179  1.00  0.00           C  
HETATM   15  I1  UNL     1       3.088   3.382  -0.538  1.00  0.00           I  
HETATM   16  C12 UNL     1       2.707   0.453   0.013  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.319  -1.225  -1.031  1.00  0.00           C  
HETATM   18  I2  UNL     1       1.686  -1.154  -2.637  1.00  0.00           I  
HETATM   19  C14 UNL     1      -1.029  -0.970  -1.232  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.406   1.261   1.050  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.246   1.301   1.515  1.00  0.00           O  
HETATM   22  O4  UNL     1      -4.415   1.797   1.835  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.670   0.897   0.438  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.521  -0.018  -1.003  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.253   1.306  -1.043  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.956  -1.365   0.315  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.732  -1.076  -1.419  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.165  -1.419   1.861  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.242  -1.878   2.250  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.754  -2.225   0.481  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.487  -0.444   0.125  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.751   3.010  -0.507  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.669   0.746  -0.016  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.387  -0.715  -2.212  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.889   2.666   1.640  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   20   25
CONECT    3    4   26   27
CONECT    4    5    5   19
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   17
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   16   16
CONECT   16   33
CONECT   17   18   19   19
CONECT   19   34
CONECT   20   21   21   22
CONECT   22   35
END

HMDB0005869
     RDKit          3D
3,3'-Diiodothyronine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.1747    0.8198   -0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.6893   -0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3669   -0.7610   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.0337   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -1.3649    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.6203    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.5551    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.8153    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.8386    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.1888    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.2175    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    1.0865   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    2.0675   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.4030   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    3.3819   -0.5376 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    0.4531    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.2253   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.1542   -2.6369 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.9703   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.2609    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.3007    1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.7967    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    0.8971    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -0.0183   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.3058   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -1.3648    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.0757   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.4185    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.8777    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.2250    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.4440    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.0098   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7456   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.7147   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    2.6659    1.6401 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  4  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  6
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 19 34  1  0
 22 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-diiodo-L-Thyronine	HMDB
3,3'-T2	HMDB
3-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-L-alanine	HMDB
L-3-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-alanine	HMDB
L-beta-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-alanine	HMDB
O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosine	HMDB
O-(4-Hydroxy-3-iodophenyl)-3-iodo-tyrosine	HMDB
O-(4-Hydroxy-3-iodophenyl)-3-iodotyrosine	HMDB
3,3'-Diiodothyronine, (L)-isomer	MeSH, HMDB
3,3'-Diiodothyronine, (L)-isomer, 125I-labeled	MeSH, HMDB
3,3'-Diiodothyronine, (DL)-isomer	MeSH, HMDB
(2R)-2-Amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoate	Generator, HMDB
3,3'-Diiodothyronine	MeSH

Chemical Formula

C₁₅H₁₃I₂NO₄

Average Molecular Weight

525.077

Monoisotopic Molecular Weight

524.893394749

IUPAC Name

(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

Traditional Name

3,3'-diiodo-L-thyronine

CAS Registry Number

70-40-6

SMILES

N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O

InChI Identifier

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)/t12-/m1/s1

InChI Key

CPCJBZABTUOGNM-GFCCVEGCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
D-alpha-amino acid
Phenoxy compound
2-iodophenol
2-halophenol
Phenol ether
Iodobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aralkylamine
Aryl iodide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0005869)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	256.00 to 258.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.072 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.053 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	0.46	ALOGPS
logP	1.87	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.75	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.06 m³·mol⁻¹	ChemAxon
Polarizability	38.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.965	30932474
DeepCCS	[M-H]-	191.831	30932474
DeepCCS	[M-2H]-	227.39	30932474
DeepCCS	[M+Na]+	203.68	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	184.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Diiodothyronine	N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O	4409.9	Standard polar	33892256
3,3'-Diiodothyronine	N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O	3270.5	Standard non polar	33892256
3,3'-Diiodothyronine	N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O	3380.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Diiodothyronine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2I)C=C1I	3271.2	Semi standard non polar	33892256
3,3'-Diiodothyronine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1	3208.0	Semi standard non polar	33892256
3,3'-Diiodothyronine,1TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(=O)O	3226.4	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1	3234.6	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TMS,isomer #2	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3224.3	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3174.8	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TMS,isomer #4	C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3320.3	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3209.7	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	2998.6	Standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3058.5	Standard polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2I)C=C1I	3328.9	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2I)C=C1I	3152.1	Standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2I)C=C1I	3210.9	Standard polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3287.9	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3104.8	Standard non polar	33892256
3,3'-Diiodothyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3211.1	Standard polar	33892256
3,3'-Diiodothyronine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3375.8	Semi standard non polar	33892256
3,3'-Diiodothyronine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3124.4	Standard non polar	33892256
3,3'-Diiodothyronine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	2955.5	Standard polar	33892256
3,3'-Diiodothyronine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2I)C=C1I	3554.1	Semi standard non polar	33892256
3,3'-Diiodothyronine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1	3498.2	Semi standard non polar	33892256
3,3'-Diiodothyronine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(=O)O	3527.5	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1	3773.1	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3812.2	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3740.2	Semi standard non polar	33892256
3,3'-Diiodothyronine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3837.2	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3989.4	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3642.8	Standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3350.0	Standard polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2I)C=C1I	4094.1	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2I)C=C1I	3719.5	Standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2I)C=C1I	3410.5	Standard polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4051.1	Semi standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3696.5	Standard non polar	33892256
3,3'-Diiodothyronine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Diiodothyronine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6031920000-71c3f9fd5d3525d32324	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Diiodothyronine GC-MS (2 TMS) - 70eV, Positive	splash10-0udr-9220062000-622a98eee44fd2a653d5	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 10V, Positive-QTOF	splash10-004i-0000980000-858065ad3e75dc6659f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 20V, Positive-QTOF	splash10-004i-0000910000-a2dcc5e08cee0881ad4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 40V, Positive-QTOF	splash10-0fr6-0090400000-a070e8cbcc117f994f6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 10V, Negative-QTOF	splash10-00di-0000090000-65d3cc7d62473f25536e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 20V, Negative-QTOF	splash10-05gi-0041490000-5c480959f3bd3dc4837a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 40V, Negative-QTOF	splash10-0pir-8394100000-89e4e80d17cbdfd7d9e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 10V, Positive-QTOF	splash10-004i-0000970000-81a694fc24040341b724	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 20V, Positive-QTOF	splash10-004i-0001900000-ad927620975a1b760382	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 40V, Positive-QTOF	splash10-0005-0092100000-8085fd591d50843db9fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 10V, Negative-QTOF	splash10-00di-0000290000-d0a979f9285e9d348d71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 20V, Negative-QTOF	splash10-0229-2101950000-c313cc0aa358b2f36374	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diiodothyronine 40V, Negative-QTOF	splash10-004i-0912000000-9f2ef8ddde02d9a68c1a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023783

KNApSAcK ID

C00037453

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,3'-Diiodothyronine

METLIN ID

Not Available

PubChem Compound

53477796

PDB ID

Not Available

ChEBI ID

35430

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1344191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jaedig S, Faber J: The effect of starvation and refeeding with oral versus intravenous glucose on serum 3,5-,3,3'-and 3'-5'-diiodothyronine and 3'-monoiodothyronine. Acta Endocrinol (Copenh). 1982 Jul;100(3):388-92. [PubMed:7113605 ]
Corcoran JM, Eastman CJ: Measurement of 3'-monoiodothyronine in human serum. Clin Endocrinol (Oxf). 1981 Jul;15(1):11-8. [PubMed:7307281 ]
Gavin LA, Bui F, McMahon F, Cavalieri RR: Sequential deiodination of thyroxine to 3,3'-diiodothyronine via 3,5,3'-triiodothyronine and 3,3',5'-triiodothyronine in rat liver homogenate. The effects of fasting versus glucose feeding. J Biol Chem. 1980 Jan 10;255(1):49-54. [PubMed:7350162 ]
Sorimachi K, Niwa A, Yasumura Y: Metabolism of 3,3'-Diiodothyronine and 3'-monoiodothyronine, and effect of potassium cyanide and dinitrophenol and glucuronidation of thyroxine in cultured rat hepatoma cells. Endocrinol Jpn. 1980 Oct;27(5):631-6. [PubMed:7238420 ]
Campos-Barros A, Meinhold H, Stula M, Muller F, Kohler R, Eravci M, Putzien O, Baumgartner A: The influence of desipramine on thyroid hormone metabolism in rat brain. J Pharmacol Exp Ther. 1994 Mar;268(3):1143-52. [PubMed:8138928 ]
Burman KD, Strum D, Dimond RC, Djuh YY, Wright FD, Earll JM, Wartofsky L: A radioimmunoassay for 3,3'-L-diiodothyronine (3,3'T2). J Clin Endocrinol Metab. 1977 Aug;45(2):339-52. [PubMed:407243 ]
Dickstein Y, Schwartz H, Gross J, Gordon A: The metabolism of T4 and T3 in cultured chick-embryo heart cells. Mol Cell Endocrinol. 1980 Oct;20(1):45-57. [PubMed:7439522 ]
Burman KD, Dimond RC, Djuh YY, Bruton J, Washburn TB, Wright FD, Wartofsky L: Failure of 3,3'-diiodothyronine administration to alter TSH and prolactin responses to TRH stimulation. Metabolism. 1978 Jun;27(6):677-83. [PubMed:418309 ]
Esfandiari A, Gavaret JM, Lennon AM, Pierre M, Courtin F: Sulfation after deiodination of 3,5,3'-triiodothyronine in rat cultured astrocytes. Endocrinology. 1994 Nov;135(5):2086-92. [PubMed:7956931 ]
Baumgartner A, Campos-Barros A, Gaio U, Hessenius C, Flechner A, Meinhold H: Carbamazepine affects triiodothyronine production and metabolization in rat hippocampus. Life Sci. 1994;54(23):PL401-7. [PubMed:8196483 ]
Burman KD: Recent developments in thyroid hormone metabolism: interpretation and significance of measurements of reverse T3, 3,3'T2, and thyroglobulin. Metabolism. 1978 May;27(5):615-30. [PubMed:642830 ]
Nishikawa M, Inada M, Naito K, Ishii H, Tanaka K, Mashio Y, Imura H: Age-related changes of serum 3,3'-diiodothyronine, 3',5'-diiodothyronine, and 3,5-diiodothyronine concentrations in man. J Clin Endocrinol Metab. 1981 Mar;52(3):517-22. [PubMed:7462404 ]
Burman KD, Read J, Dimond RC, Strum D, Wright FD, Patow W, Earll JM, Wartofsky L: Measurement of 3,3',5'-Triiodothyroinine (reverse T3), 3,3'-L-diiodothyronine, T3 and T4 in human amniotic fluid and in cord and maternal serum. J Clin Endocrinol Metab. 1976 Dec;43(6):1351-9. [PubMed:826545 ]
Langer P, Foldes O, Straussova K, Gschwendtova K: Preliminary observations on the absorption of biliary iodothyronines from the intestine in vivo in rats. Endocrinol Exp. 1982 Jun;16(2):117-27. [PubMed:6980784 ]
Smallridge RC, Wartofsky L, Chopra IJ, Marinelli PV, Broughton RE, Dimond RC, Burman KD: Neonatal thyrotoxicosis: alterations in serum concentrations of LATS-protector, T4, T3, reverse T3, and 3,3'T2. J Pediatr. 1978 Jul;93(1):118-20. [PubMed:650321 ]

Showing metabocard for 3,3'-Diiodothyronine (HMDB0005869)

MOL for HMDB0005869 (3,3'-Diiodothyronine)

3D MOL for HMDB0005869 (3,3'-Diiodothyronine)

3D SDF for HMDB0005869 (3,3'-Diiodothyronine)

3D-SDF for HMDB0005869 (3,3'-Diiodothyronine)

PDB for HMDB0005869 (3,3'-Diiodothyronine)

3D PDB for HMDB0005869 (3,3'-Diiodothyronine)

SMILES for HMDB0005869 (3,3'-Diiodothyronine)

INCHI for HMDB0005869 (3,3'-Diiodothyronine)

Structure for HMDB0005869 (3,3'-Diiodothyronine)

3D Structure for HMDB0005869 (3,3'-Diiodothyronine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra