NP-MRD: Showing NP-Card for Thyroxine sulfate (NP0087005)

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Record Information

Version

2.0

Created at

2022-05-11 16:37:08 UTC

Updated at

2022-05-11 16:37:08 UTC

NP-MRD ID

NP0087005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thyroxine sulfate

Description

Thyroxine sulfate, also known as T4S or T4 sulfate, 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. Thyroxine sulfate was first documented in 1992 (PMID: 1525576). Thyroxine sulfate is a very strong basic compound (based on its pKa) (PMID: 8421080) (PMID: 16189257) (PMID: 1396320) (PMID: 9447277).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219352D          

 28 29  0  0  1  0            999 V2000
   24.8934  -11.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -11.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -13.0783    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -15.5534    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -10.1908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -10.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -13.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8934   -9.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -17.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5915  -10.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7665   -9.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775  -16.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -16.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6066  -16.3784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6066  -15.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -16.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -13.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -15.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -14.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -13.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -15.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -12.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -12.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -14.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -15.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.0380   -0.7707   -0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    0.5647   -0.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8591    0.6619    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.3215    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.9907    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.3104   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.3250   -0.5459 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -0.3338   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.7114   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.7551   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -1.1502   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -1.2044   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715   -1.8042   -2.0111 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -0.8620    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -0.9222    0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    0.4062    1.0341 S   0  0  1  0  0  6  0  0  0  0  0  0
   -7.9563    0.3575   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8032    0.4031    2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    1.8192    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.4652    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    0.0440    3.0476 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.4141    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.9787   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    2.4655   -1.9894 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.2987   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    1.0015    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    2.1319    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    0.1602    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.4262   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -0.9238   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    1.2487   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    1.6558    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -0.1139    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.8037    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.4228   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    2.4922    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -0.0983    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.3409   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043    0.4557    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 16 15  1  1
 16 19  1  0
 16 17  2  0
 16 18  2  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
  8 23  1  0
 23 24  1  0
 23 25  2  0
  2 26  1  0
 26 28  1  0
 26 27  2  0
 25  4  1  0
 22 10  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  5 34  1  0
 11 35  1  0
 19 36  1  0
 22 37  1  0
 25 38  1  0
 28 39  1  0
M  END


  Mrv0541 02231219352D          

 28 29  0  0  1  0            999 V2000
   24.8934  -11.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -11.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -13.0783    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -15.5534    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -10.1908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -10.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -13.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8934   -9.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -17.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5915  -10.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7665   -9.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775  -16.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -16.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6066  -16.3784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6066  -15.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -16.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -13.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -15.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -14.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -13.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -15.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -12.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -12.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -14.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -15.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0087005

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1

> <INCHI_KEY>
QYXIJUZWSSQICT-LBPRGKRZSA-N

> <FORMULA>
C15H11I4NO7S

> <MOLECULAR_WEIGHT>
856.933

> <EXACT_MASS>
856.643496081

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.405702443995736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
4.313698278390906

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.2575151263816764

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9610976809707727

> <JCHEM_PKA_STRONGEST_BASIC>
9.428983153013958

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
136.7797999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thyroxine sulfic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  I   UNK     0      46.468 -21.333   0.000  0.00  0.00           I+0
HETATM    2  I   UNK     0      41.133 -21.333   0.000  0.00  0.00           I+0
HETATM    3  I   UNK     0      41.133 -24.413   0.000  0.00  0.00           I+0
HETATM    4  I   UNK     0      43.800 -29.033   0.000  0.00  0.00           I+0
HETATM    5  S   UNK     0      45.134 -19.023   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      43.800 -19.793   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      43.800 -25.953   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      46.468 -18.253   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.132 -32.883   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      45.904 -20.356   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      44.364 -17.689   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.798 -30.573   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      39.799 -31.343   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      38.466 -30.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.466 -29.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.132 -31.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.134 -22.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.466 -22.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.133 -25.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.466 -28.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.800 -21.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.466 -26.723   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.800 -24.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.799 -28.263   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.134 -23.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.466 -23.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.799 -26.723   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.133 -29.033   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6    8   10   11                                             
CONECT    6    5   21                                                       
CONECT    7   22   23                                                       
CONECT    8    5                                                            
CONECT    9   16                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12   16                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16                                                  
CONECT   15   14   24                                                       
CONECT   16    9   12   14                                                  
CONECT   17    1   21   25                                                  
CONECT   18    2   21   26                                                  
CONECT   19    3   22   27                                                  
CONECT   20    4   22   28                                                  
CONECT   21    6   17   18                                                  
CONECT   22    7   19   20                                                  
CONECT   23    7   25   26                                                  
CONECT   24   15   27   28                                                  
CONECT   25   17   23                                                       
CONECT   26   18   23                                                       
CONECT   27   19   24                                                       
CONECT   28   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
Thyroxine sulfuric acid	Generator
Thyroxine sulphate	Generator
Thyroxine sulphuric acid	Generator
3,5,3',5'-Tetraiodo-L-thyronine 4'-O-sulfate	HMDB
3,5,3',5'-Tetraiodo-L-thyronine 4'-O-sulphate	HMDB
3,5,3',5'-Tetraiodo-L-thyronine 4-O-sulfate	HMDB
3,5,3',5'-Tetraiodo-L-thyronine 4-O-sulphate	HMDB
3-[4-(4-Hydroxy-3,5-diiodophenoxy-4-O-sulfate)-3,5-diiodophenyl]-L-alanine	HMDB
3-[4-(4-Hydroxy-3,5-diiodophenoxy-4-O-sulphate)-3,5-diiodophenyl]-L-alanine	HMDB
L-Thyroxine 4'-O-sulfate	HMDB
L-Thyroxine 4'-O-sulphate	HMDB
O-(4-Hydroxy-3,5-diiodophenyl-4-O-sulfate)-3,5-diiodo-L-tyrosine	HMDB
O-(4-Hydroxy-3,5-diiodophenyl-4-O-sulphate)-3,5-diiodo-L-tyrosine	HMDB
T4S	HMDB
Thyroxine-4-sulfate	HMDB
T4 Sulfate	HMDB
(2S)-2-Amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoate	HMDB
(2S)-2-Amino-3-{4-[3,5-diiodo-4-(sulphooxy)phenoxy]-3,5-diiodophenyl}propanoate	HMDB
(2S)-2-Amino-3-{4-[3,5-diiodo-4-(sulphooxy)phenoxy]-3,5-diiodophenyl}propanoic acid	HMDB
Thyroxine sulfate	MeSH

Chemical Formula

C₁₅H₁₁I₄NO₇S

Average Mass

856.9330 Da

Monoisotopic Mass

856.64350 Da

IUPAC Name

(2S)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoic acid

Traditional Name

thyroxine sulfic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1

InChI Key

QYXIJUZWSSQICT-LBPRGKRZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
3-phenylpropanoic-acid
Phenylsulfate
Diaryl ether
Alpha-amino acid
Amphetamine or derivatives
L-alpha-amino acid
Arylsulfate
Phenoxy compound
Phenol ether
Halobenzene
Aralkylamine
Iodobenzene
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Aryl halide
Aryl iodide
Organic sulfuric acid or derivatives
Amino acid
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.81	ALOGPS
logP	4.31	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.78 m³·mol⁻¹	ChemAxon
Polarizability	54.41 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

External Links

HMDB ID

HMDB0002728

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023056

KNApSAcK ID

Not Available

Chemspider ID

116397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

988

PubChem Compound

131742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chopra IJ, Santini F, Hurd RE, Chua Teco GN: A radioimmunoassay for measurement of thyroxine sulfate. J Clin Endocrinol Metab. 1993 Jan;76(1):145-50. doi: 10.1210/jcem.76.1.8421080. [PubMed:8421080 ]
Wu SY, Huang WS, Polk D, Florsheim WH, Green WL, Fisher DA: Identification of thyroxine-sulfate (T4S) in human serum and amniotic fluid by a novel T4S radioimmunoassay. Thyroid. 1992 Summer;2(2):101-5. doi: 10.1089/thy.1992.2.101. [PubMed:1525576 ]
Peeters RP, Kester MH, Wouters PJ, Kaptein E, van Toor H, Visser TJ, Van den Berghe G: Increased thyroxine sulfate levels in critically ill patients as a result of a decreased hepatic type I deiodinase activity. J Clin Endocrinol Metab. 2005 Dec;90(12):6460-5. doi: 10.1210/jc.2005-0866. Epub 2005 Sep 27. [PubMed:16189257 ]
Wu S, Polk D, Wong S, Reviczky A, Vu R, Fisher DA: Thyroxine sulfate is a major thyroid hormone metabolite and a potential intermediate in the monodeiodination pathways in fetal sheep. Endocrinology. 1992 Oct;131(4):1751-6. doi: 10.1210/endo.131.4.1396320. [PubMed:1396320 ]
Huang WS, Cherng SC, Wang CH, Shih BF, Kuo SW, Wu SY: Increased urinary thyroxine sulfate excretion in thyroxine therapy. Endocr J. 1997 Aug;44(4):467-72. doi: 10.1507/endocrj.44.467. [PubMed:9447277 ]

Showing NP-Card for Thyroxine sulfate (NP0087005)

MOL for NP0087005 (Thyroxine sulfate)

3D MOL for NP0087005 (Thyroxine sulfate)

3D SDF for NP0087005 (Thyroxine sulfate)

3D-SDF for NP0087005 (Thyroxine sulfate)

PDB for NP0087005 (Thyroxine sulfate)

3D PDB for NP0087005 (Thyroxine sulfate)

SMILES for NP0087005 (Thyroxine sulfate)

INCHI for NP0087005 (Thyroxine sulfate)

Structure for NP0087005 (Thyroxine sulfate)

3D Structure for NP0087005 (Thyroxine sulfate)