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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:00:08 UTC

HMDB ID

HMDB0000793

Secondary Accession Numbers

HMDB00793

Metabolite Identification

Common Name

Monoiodothyronine

Description

Monoiodothyronine, also known as 3-T1, 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. Monoiodothyronine 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 monoiodothyronine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Monoiodothyronine.

Structure

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

HMDB0000793
     RDKit          3D
Monoiodothyronine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.7146   -0.8682   -1.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    0.3363   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2628    0.0598    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.3827    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.5711    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    0.1127    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.2256    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.6910    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -0.7997    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.2617   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.6237   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    0.9726   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    1.8663   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.4400    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.4433    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -2.1584    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -4.2194   -0.0684 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -1.7171    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8848   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    0.3200   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    2.0507   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -1.2669   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -0.6535   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.1027   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.7212    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.9545    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    1.6155    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.8141    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.5591   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    1.0602   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    2.8670    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    0.7104    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.8556    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.4681    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779    2.9289   -0.2211 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  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 18  4  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 21 35  1  0
M  END


  Mrv1652305231920182D          

 21 22  0  0  1  0            999 V2000
   13.7906  -16.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656  -16.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5531  -15.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7281  -15.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156  -16.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906  -16.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781  -15.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530  -15.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405  -14.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155  -14.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030  -14.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155  -13.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030  -12.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405  -13.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530  -14.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906  -14.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156  -14.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5531  -16.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7281  -16.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656  -17.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781  -14.0620    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000793

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1

> <INCHI_KEY>
SXQVOFSDWXYIRP-CYBMUJFWSA-N

> <FORMULA>
C15H14INO4

> <MOLECULAR_WEIGHT>
399.1804

> <EXACT_MASS>
398.996751361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16994913336065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.9406671891585984

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.881469418103636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7901994556825098

> <JCHEM_PKA_STRONGEST_BASIC>
9.24692885352704

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
86.7005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000793
     RDKit          3D
Monoiodothyronine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.7146   -0.8682   -1.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    0.3363   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2628    0.0598    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.3827    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.5711    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    0.1127    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.2256    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.6910    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -0.7997    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.2617   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.6237   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    0.9726   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    1.8663   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.4400    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.4433    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -2.1584    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -4.2194   -0.0684 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -1.7171    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8848   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    0.3200   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    2.0507   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -1.2669   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -0.6535   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.1027   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.7212    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.9545    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    1.6155    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.8141    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.5591   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    1.0602   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    2.8670    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    0.7104    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.8556    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.4681    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779    2.9289   -0.2211 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  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 18  4  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  N   UNK     0      25.742 -30.250   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      24.202 -30.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.432 -28.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.892 -28.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.122 -30.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.582 -30.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.812 -28.917   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.272 -28.917   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.502 -27.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.962 -27.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.192 -26.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.962 -24.916   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.192 -23.582   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.502 -24.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.272 -26.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.582 -27.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.122 -27.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.432 -31.584   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.892 -31.584   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.202 -32.918   0.000  0.00  0.00           O+0
HETATM   21  I   UNK     0      18.812 -26.249   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15    9   14                                                       
CONECT   16    7   17   21                                                  
CONECT   17    4   16                                                       
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0000793
HETATM    1  N1  UNL     1      -3.715  -0.868  -1.551  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.795   0.336  -0.781  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.263   0.060   0.609  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.850  -0.383   0.461  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.854   0.571   0.482  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.446   0.113   0.341  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.735  -1.226   0.187  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.039  -1.691   0.045  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.110  -0.800   0.055  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.523  -0.262  -1.146  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.575   0.624  -1.195  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.219   0.973  -0.027  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.282   1.866  -0.072  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.812   0.440   1.176  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.758  -0.443   1.202  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.279  -2.158   0.169  1.00  0.00           C  
HETATM   17  I1  UNL     1       0.157  -4.219  -0.068  1.00  0.00           I  
HETATM   18  C14 UNL     1      -1.581  -1.717   0.308  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.147   0.885  -0.778  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.070   0.320  -1.393  1.00  0.00           O  
HETATM   21  O4  UNL     1      -5.421   2.051  -0.085  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.674  -1.267  -1.720  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.303  -0.654  -2.488  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.112   1.103  -1.226  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.896  -0.721   1.056  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.298   0.954   1.255  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.103   1.616   0.605  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.244   0.814   0.352  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.991  -0.559  -2.055  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.922   1.060  -2.112  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.122   2.867   0.019  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.314   0.710   2.098  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.449  -0.856   2.160  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.359  -2.468   0.291  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.978   2.929  -0.221  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   19   24
CONECT    3    4   25   26
CONECT    4    5    5   18
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   16
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   18   18
CONECT   18   34
CONECT   19   20   20   21
CONECT   21   35
END

HMDB0000793
     RDKit          3D
Monoiodothyronine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.7146   -0.8682   -1.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    0.3363   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2628    0.0598    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.3827    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.5711    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    0.1127    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -1.2256    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.6910    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -0.7997    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.2617   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.6237   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    0.9726   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    1.8663   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.4400    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.4433    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -2.1584    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -4.2194   -0.0684 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -1.7171    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8848   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    0.3200   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    2.0507   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -1.2669   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -0.6535   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.1027   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.7212    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.9545    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    1.6155    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    0.8141    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.5591   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    1.0602   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    2.8670    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    0.7104    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.8556    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.4681    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779    2.9289   -0.2211 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  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 18  4  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Iodothyronine	HMDB
3-Monoiodothyronine	HMDB
3-T1	HMDB
Iodo-thyronine	HMDB
O-(4-Hydroxyphenyl)-3-iodotyrosine	HMDB
3-Monoiodothyronine, (L-tyr)-isomer	HMDB
3-Monoiodothyronine, 125I-labeled, (L-tyr)-isomer	HMDB
3-Monoiodothyronine, (DL-tyr)-isomer	HMDB
(2R)-2-Amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate	HMDB

Chemical Formula

C₁₅H₁₄INO₄

Average Molecular Weight

399.1804

Monoisotopic Molecular Weight

398.996751361

IUPAC Name

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

Traditional Name

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

CAS Registry Number

29354-16-3

SMILES

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

InChI Identifier

InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0000793)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.046 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	0.79	ChemAxon
pKa (Strongest Basic)	9.25	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	86.7 m³·mol⁻¹	ChemAxon
Polarizability	33.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	182.338	32859911
AllCCS	[M-H]-	172.94	32859911
DeepCCS	[M+H]+	179.555	30932474
DeepCCS	[M-H]-	177.197	30932474
DeepCCS	[M-2H]-	210.523	30932474
DeepCCS	[M+Na]+	186.126	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	173.3	32859911
AllCCS	[M+HCOO]-	173.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	4.49 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7753 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	210.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	943.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	365.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	374.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	688.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	781.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	348.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	908.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	408.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	153.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monoiodothyronine	N[C@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O	4149.9	Standard polar	33892256
Monoiodothyronine	N[C@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O	2953.0	Standard non polar	33892256
Monoiodothyronine	N[C@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O	3106.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monoiodothyronine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2I)C=C1	2962.3	Semi standard non polar	33892256
Monoiodothyronine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1	2929.1	Semi standard non polar	33892256
Monoiodothyronine,1TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)C(=O)O	2989.0	Semi standard non polar	33892256
Monoiodothyronine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1	2932.1	Semi standard non polar	33892256
Monoiodothyronine,2TMS,isomer #2	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)C(=O)O	2949.1	Semi standard non polar	33892256
Monoiodothyronine,2TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)C(=O)O[Si](C)(C)C	2894.8	Semi standard non polar	33892256
Monoiodothyronine,2TMS,isomer #4	C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3108.1	Semi standard non polar	33892256
Monoiodothyronine,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)C(=O)O[Si](C)(C)C	2912.8	Semi standard non polar	33892256
Monoiodothyronine,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)C(=O)O[Si](C)(C)C	2741.7	Standard non polar	33892256
Monoiodothyronine,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3039.2	Standard polar	33892256
Monoiodothyronine,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=C1	3070.5	Semi standard non polar	33892256
Monoiodothyronine,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=C1	2887.3	Standard non polar	33892256
Monoiodothyronine,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=C1	3180.0	Standard polar	33892256
Monoiodothyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3038.8	Semi standard non polar	33892256
Monoiodothyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	2867.3	Standard non polar	33892256
Monoiodothyronine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3154.5	Standard polar	33892256
Monoiodothyronine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	3090.0	Semi standard non polar	33892256
Monoiodothyronine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	2871.5	Standard non polar	33892256
Monoiodothyronine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C)C=C2)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C	2930.3	Standard polar	33892256
Monoiodothyronine,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=C1	3247.4	Semi standard non polar	33892256
Monoiodothyronine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1	3224.0	Semi standard non polar	33892256
Monoiodothyronine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)C(=O)O	3269.9	Semi standard non polar	33892256
Monoiodothyronine,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=C2)C(I)=C1	3477.2	Semi standard non polar	33892256
Monoiodothyronine,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=C2)C(I)=C1)C(=O)O	3525.1	Semi standard non polar	33892256
Monoiodothyronine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3468.8	Semi standard non polar	33892256
Monoiodothyronine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3597.6	Semi standard non polar	33892256
Monoiodothyronine,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=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3683.1	Semi standard non polar	33892256
Monoiodothyronine,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=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3395.7	Standard non polar	33892256
Monoiodothyronine,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=C2)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3318.3	Standard polar	33892256
Monoiodothyronine,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=C1	3837.4	Semi standard non polar	33892256
Monoiodothyronine,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=C1	3467.5	Standard non polar	33892256
Monoiodothyronine,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=C1	3373.8	Standard polar	33892256
Monoiodothyronine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3798.5	Semi standard non polar	33892256
Monoiodothyronine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.4	Standard non polar	33892256
Monoiodothyronine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.7	Standard polar	33892256
Monoiodothyronine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4031.9	Semi standard non polar	33892256
Monoiodothyronine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.0	Standard non polar	33892256
Monoiodothyronine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3259.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-5219000000-ae1884ebf6750b98057d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4301910000-dc8d264833cfd9503d1b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoiodothyronine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	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 - Monoiodothyronine 10V, Positive-QTOF	splash10-0udi-0009200000-2eb596ad47d110afd537	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 20V, Positive-QTOF	splash10-0udi-0009000000-05d2d9621d8ed97d9d76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 40V, Positive-QTOF	splash10-00r6-3093000000-0afd327111e680928e5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 10V, Negative-QTOF	splash10-0002-0009000000-4e8672c8f7057932b1c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 20V, Negative-QTOF	splash10-05bb-1209000000-3b1a26a51afc253901a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 40V, Negative-QTOF	splash10-0adi-9312000000-0368029773a9912c72f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 10V, Negative-QTOF	splash10-0002-0009000000-bc7fc007795dda7da29f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 20V, Negative-QTOF	splash10-000j-1109000000-944056c11bb148d8ecde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 40V, Negative-QTOF	splash10-004i-2922000000-75b269d49546e460eb8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 10V, Positive-QTOF	splash10-0udi-0009400000-2272da15daa59511f765	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 20V, Positive-QTOF	splash10-0udi-0019000000-b0ef4b12913bc606cb7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoiodothyronine 40V, Positive-QTOF	splash10-0007-0191000000-2e8b948de0935e76b4f5	2021-09-22	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

FDB022248

KNApSAcK ID

Not Available

Chemspider ID

30776544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5758

PubChem Compound

53477717

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Blanquet, Paul; Mounier, Jean; Meyniel, Gaston. Formation of iodothyronine from diiodotyrosine, caused by ultrasonic vibrations. Compt. rend. (1958), 246 2058-60. CAN 52:80697 AN 1958:80697

Material Safety Data Sheet (MSDS)

Not Available

General References

Corcoran JM, Eastman CJ: Measurement of 3'-monoiodothyronine in human serum. Clin Endocrinol (Oxf). 1981 Jul;15(1):11-8. [PubMed:7307281 ]
Fontaine G, Eisinger JB, Conte-Devolx B, Codaccioni JL: [Abnormalities of calcium metabolism in hyperthyroidism (author's transl)]. Nouv Presse Med. 1977 Aug 27-Sep 3;6(28):2499-502. [PubMed:917788 ]

Showing metabocard for Monoiodothyronine (HMDB0000793)

MOL for HMDB0000793 (Monoiodothyronine)

3D MOL for HMDB0000793 (Monoiodothyronine)

3D SDF for HMDB0000793 (Monoiodothyronine)

3D-SDF for HMDB0000793 (Monoiodothyronine)

PDB for HMDB0000793 (Monoiodothyronine)

3D PDB for HMDB0000793 (Monoiodothyronine)

SMILES for HMDB0000793 (Monoiodothyronine)

INCHI for HMDB0000793 (Monoiodothyronine)

Structure for HMDB0000793 (Monoiodothyronine)

3D Structure for HMDB0000793 (Monoiodothyronine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra