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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:52:41 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0060074

Secondary Accession Numbers

HMDB60074

Metabolite Identification

Common Name

Reverse-triiodthyronine

Description

3,3',5'-triiodothyronine, also known as reverse triiodothyronine or triiodothyronine, reverse, 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',5'-triiodothyronine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3,3',5'-triiodothyronine.

Structure

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

HMDB0259223
     RDKit          3D
Triiodothyronine, reverse
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.5026   -1.5291   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.6583   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.3679    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.6008    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.2522    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.9775    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.8629    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    1.5771    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    1.0031    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.3429    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.8539    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.9193    0.6204 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -0.0435    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.5983    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.3051   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.5988   -0.3800 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7942   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.0217   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.1824   -2.4974 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.7142   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.6554    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    0.8952    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    1.6595    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -2.4963   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -1.2988    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.6287   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.5170    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.3515   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    0.3651    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.6490    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.0103    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -0.0503   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    2.8593   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.3904   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    2.0778   -0.7246 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  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 20  4  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 20 34  1  0
 23 35  1  0
M  END

  Mrv0541 05091313522D          

 23 24  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  8  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060074

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(O)=O

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

> <INCHI_KEY>
HZCBWYNLGPIQRK-UHFFFAOYSA-N

> <FORMULA>
C15H12I3NO4

> <MOLECULAR_WEIGHT>
650.9735

> <EXACT_MASS>
650.790038137

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27089664020802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
2.7982569126179317

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.439465341578169

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7172852881093652

> <JCHEM_PKA_STRONGEST_BASIC>
9.448907634029819

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
113.42550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',5'-triiodothyronine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259223
     RDKit          3D
Triiodothyronine, reverse
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.5026   -1.5291   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.6583   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.3679    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.6008    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.2522    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.9775    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.8629    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    1.5771    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    1.0031    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.3429    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.8539    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.9193    0.6204 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -0.0435    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.5983    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.3051   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.5988   -0.3800 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7942   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.0217   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.1824   -2.4974 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.7142   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.6554    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    0.8952    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    1.6595    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -2.4963   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -1.2988    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.6287   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.5170    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.3515   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    0.3651    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.6490    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.0103    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -0.0503   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    2.8593   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.3904   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    2.0778   -0.7246 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  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 20  4  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 20 34  1  0
 23 35  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  I   UNK     0      -4.001  -2.310   0.000  0.00  0.00           I+0
HETATM   17  I   UNK     0      -6.668  -0.770   0.000  0.00  0.00           I+0
HETATM   18  I   UNK     0      -4.001   3.850   0.000  0.00  0.00           I+0
HETATM   19  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   13                                                       
CONECT    3    7    9                                                       
CONECT    4    7   12                                                       
CONECT    5    8   10                                                       
CONECT    6    8   11                                                       
CONECT    7    1    3    4                                                  
CONECT    8    5    6   23                                                  
CONECT    9    3   13   16                                                  
CONECT   10    5   14   17                                                  
CONECT   11    6   14   18                                                  
CONECT   12    4   15   19                                                  
CONECT   13    2    9   23                                                  
CONECT   14   10   11   20                                                  
CONECT   15   12   21   22                                                  
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0259223
HETATM    1  N1  UNL     1      -5.503  -1.529  -0.312  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.330  -0.658  -0.414  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.173  -1.368   0.233  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.912  -0.601   0.204  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.602   0.252   1.250  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.438   0.978   1.250  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.436   0.863   0.203  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.615   1.577   0.168  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.881   1.003   0.163  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.108  -0.343   0.350  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.410  -0.854   0.330  1.00  0.00           C  
HETATM   12  I1  UNL     1       4.708  -2.919   0.620  1.00  0.00           I  
HETATM   13  C10 UNL     1       5.498  -0.043   0.127  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.768  -0.598   0.116  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.286   1.305  -0.061  1.00  0.00           C  
HETATM   16  I2  UNL     1       6.942   2.599  -0.380  1.00  0.00           I  
HETATM   17  C12 UNL     1       4.005   1.794  -0.040  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.135   0.022  -0.836  1.00  0.00           C  
HETATM   19  I3  UNL     1       1.419  -0.182  -2.497  1.00  0.00           I  
HETATM   20  C14 UNL     1      -1.029  -0.714  -0.851  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.636   0.655   0.136  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.762   0.895   0.619  1.00  0.00           O  
HETATM   23  O4  UNL     1      -3.693   1.660   0.134  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.163  -2.496  -0.301  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.968  -1.299   0.585  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.102  -0.629  -1.519  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.438  -1.517   1.300  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.071  -2.352  -0.268  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.282   0.365   2.104  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.214   1.649   2.093  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.276  -1.010   0.522  1.00  0.00           H  
HETATM   32  H9  UNL     1       7.602  -0.050  -0.029  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.818   2.859  -0.188  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.262  -1.390  -1.693  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.329   2.078  -0.725  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   21   26
CONECT    3    4   27   28
CONECT    4    5    5   20
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   18
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11   31
CONECT   11   12   13   13
CONECT   13   14   15
CONECT   14   32
CONECT   15   16   17   17
CONECT   17   33
CONECT   18   19   20   20
CONECT   20   34
CONECT   21   22   22   23
CONECT   23   35
END

HMDB0259223
     RDKit          3D
Triiodothyronine, reverse
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.5026   -1.5291   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.6583   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.3679    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.6008    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.2522    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.9775    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.8629    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    1.5771    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    1.0031    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.3429    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.8539    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.9193    0.6204 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -0.0435    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -0.5983    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.3051   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.5988   -0.3800 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7942   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.0217   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.1824   -2.4974 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.7142   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.6554    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    0.8952    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    1.6595    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -2.4963   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -1.2988    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.6287   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.5170    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.3515   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    0.3651    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.6490    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.0103    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -0.0503   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    2.8593   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.3904   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    2.0778   -0.7246 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  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 20  4  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 20 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-Hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine	ChEBI
O-(4-Hydroxy-3,5-diiodophenyl)-3-iodotyrosine	ChEBI
Reverse triiodothyronine	ChEBI
Triiodothyronine, reverse	ChEBI
3,3,5 Triiodothyronine	MeSH, HMDB
Reverse T3 thyroid hormone	MeSH, HMDB
3,3,5-Triiodothyronine	MeSH, HMDB
3,3',5'-Triiodothyronine	MeSH, HMDB

Chemical Formula

C₁₅H₁₂I₃NO₄

Average Molecular Weight

650.9735

Monoisotopic Molecular Weight

650.790038137

IUPAC Name

2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid

Traditional Name

3,3',5'-triiodothyronine

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(O)=O

InChI Identifier

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

InChI Key

HZCBWYNLGPIQRK-UHFFFAOYSA-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
Phenoxy compound
2-iodophenol
2-halophenol
Phenol ether
Iodobenzene
Halobenzene
Aralkylamine
Phenol
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
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

iodothyronine (CHEBI:28774 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	0.83	ALOGPS
logP	2.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	0.72	ChemAxon
pKa (Strongest Basic)	9.45	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	113.43 m³·mol⁻¹	ChemAxon
Polarizability	44.27 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]+	205.39	30932474
DeepCCS	[M-H]-	202.66	30932474
DeepCCS	[M-2H]-	237.573	30932474
DeepCCS	[M+Na]+	213.863	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	202.5	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.6	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reverse-triiodthyronine	NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(O)=O	4555.1	Standard polar	33892256
Reverse-triiodthyronine	NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(O)=O	3613.5	Standard non polar	33892256
Reverse-triiodthyronine	NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(O)=O	3762.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reverse-triiodthyronine,1TMS,isomer #1	C[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(N)C(=O)O)C=C2I)C=C1I	3515.0	Semi standard non polar	33892256
Reverse-triiodthyronine,1TMS,isomer #1	C[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(N)C(=O)O)C=C2I)C=C1I	3192.2	Standard non polar	33892256
Reverse-triiodthyronine,1TMS,isomer #1	C[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(N)C(=O)O)C=C2I)C=C1I	4110.5	Standard polar	33892256
Reverse-triiodthyronine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	3559.3	Semi standard non polar	33892256
Reverse-triiodthyronine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	3153.9	Standard non polar	33892256
Reverse-triiodthyronine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	3903.7	Standard polar	33892256
Reverse-triiodthyronine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O	3569.1	Semi standard non polar	33892256
Reverse-triiodthyronine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O	3198.4	Standard non polar	33892256
Reverse-triiodthyronine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O	3868.8	Standard polar	33892256
Reverse-triiodthyronine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1	3512.1	Semi standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1	3102.9	Standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1	3546.8	Standard polar	33892256
Reverse-triiodthyronine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3508.8	Semi standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3165.3	Standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3459.2	Standard polar	33892256
Reverse-triiodthyronine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3495.5	Semi standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3115.4	Standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3421.8	Standard polar	33892256
Reverse-triiodthyronine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3614.5	Semi standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3313.4	Standard non polar	33892256
Reverse-triiodthyronine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3607.3	Standard polar	33892256
Reverse-triiodthyronine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3502.9	Semi standard non polar	33892256
Reverse-triiodthyronine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3146.9	Standard non polar	33892256
Reverse-triiodthyronine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3116.8	Standard polar	33892256
Reverse-triiodthyronine,3TMS,isomer #2	C[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2I)C=C1I	3570.0	Semi standard non polar	33892256
Reverse-triiodthyronine,3TMS,isomer #2	C[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2I)C=C1I	3298.5	Standard non polar	33892256
Reverse-triiodthyronine,3TMS,isomer #2	C[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2I)C=C1I	3300.0	Standard polar	33892256
Reverse-triiodthyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3593.7	Semi standard non polar	33892256
Reverse-triiodthyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3272.3	Standard non polar	33892256
Reverse-triiodthyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3303.7	Standard polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(N)C(=O)O)C=C2I)C=C1I	3782.3	Semi standard non polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(N)C(=O)O)C=C2I)C=C1I	3427.5	Standard non polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(I)C=C(OC2=CC=C(CC(N)C(=O)O)C=C2I)C=C1I	4106.6	Standard polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	3830.7	Semi standard non polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	3411.9	Standard non polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1	3906.0	Standard polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O	3837.7	Semi standard non polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O	3456.6	Standard non polar	33892256
Reverse-triiodthyronine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O	3861.0	Standard polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1	4015.3	Semi standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1	3549.4	Standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1	3664.7	Standard polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	4022.6	Semi standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3609.8	Standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3606.5	Standard polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4021.5	Semi standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3601.7	Standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3564.7	Standard polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4100.3	Semi standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3659.1	Standard non polar	33892256
Reverse-triiodthyronine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3668.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reverse-triiodthyronine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-7003069000-989462b99120031fc85b	2017-09-20	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 - Reverse-triiodthyronine 10V, Positive-QTOF	splash10-0pc0-0000019000-3935d6b0ceae3db4b0dd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 20V, Positive-QTOF	splash10-0a6r-0000169000-202755440cb7fefa9add	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 40V, Positive-QTOF	splash10-00mp-1091050000-514ffa456c8f8a6efbbc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 10V, Negative-QTOF	splash10-0002-0000009000-1e81e8dfd8ce905a3613	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 20V, Negative-QTOF	splash10-01pk-0003029000-71ba507e25277f78cc59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 40V, Negative-QTOF	splash10-0233-6069221000-fdb7bee97227e9150203	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 10V, Positive-QTOF	splash10-0pb9-0000009000-dcdd87ca479ec92888c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 20V, Positive-QTOF	splash10-0a6r-0000449000-d4fa8b7e43c80011082b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 40V, Positive-QTOF	splash10-06r5-0092652000-da9ab88ef12c563a3544	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 10V, Negative-QTOF	splash10-0002-0000019000-7854ace8abb5652a50ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 20V, Negative-QTOF	splash10-0072-2200059000-eda01f35fe67fd626040	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reverse-triiodthyronine 40V, Negative-QTOF	splash10-004i-0900100000-b4103d984b15423133bd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

28774

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for Reverse-triiodthyronine (HMDB0060074)

MOL for HMDB0060074 (Reverse-triiodthyronine)

3D MOL for HMDB0060074 (Reverse-triiodthyronine)

3D SDF for HMDB0060074 (Reverse-triiodthyronine)

3D-SDF for HMDB0060074 (Reverse-triiodthyronine)

PDB for HMDB0060074 (Reverse-triiodthyronine)

3D PDB for HMDB0060074 (Reverse-triiodthyronine)

SMILES for HMDB0060074 (Reverse-triiodthyronine)

INCHI for HMDB0060074 (Reverse-triiodthyronine)

Structure for HMDB0060074 (Reverse-triiodthyronine)

3D Structure for HMDB0060074 (Reverse-triiodthyronine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra