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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:06 UTC

Update Date

2021-09-14 15:20:03 UTC

HMDB ID

HMDB0002728

Secondary Accession Numbers

HMDB02728

Metabolite Identification

Common Name

Thyroxine sulfate

Description

Thyroxine Sulfate (abbreviated T4) is a major Thyroid hormone metabolite secreted by follicular cells of the Thyroid gland. T4 is transported in blood, with 99.95% of the secreted T4 being protein bound, principally to thyroxine binding globulin (TBG) and to a lesser extent to thyroxine binding pre-albumin (TBPA) and serum albumin. T4 is involved in controlling the rate of metabolic processes in the body and influencing physical development. T4 is considered a prohormone and a reservoir for the active thyroid hormone triiodothyronine (T3), T4 being converted as required in the tissues by deiodinases.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0002728
     RDKit          3D
Thyroxine sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.4377    1.7248    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.5540    1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2356   -0.0836   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -0.4559   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.6920   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -2.0016   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.8891   -0.4172 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.0759   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -1.3387   -1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.0452   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.4909    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.2027    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.6366    2.8431 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.4828    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.1940    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    1.3010    1.3262 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6370    1.5837    2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    2.3500    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    1.2633    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -1.0364   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040   -1.4525   -1.4283 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.3300   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1706   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.6100   -2.8900 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.4436   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.7962    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    1.9414    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.2872    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    2.4105    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.1191    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -0.1741    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.6962   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.9413   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.4347    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -0.2848    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    2.1483   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.7611   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.4272   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -0.5221    2.3675 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
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  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 27  2  0
 26 28  1  0
 25  4  1  0
 22 10  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  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>
HMDB0002728

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0002728
     RDKit          3D
Thyroxine sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.4377    1.7248    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.5540    1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2356   -0.0836   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -0.4559   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.6920   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -2.0016   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.8891   -0.4172 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.0759   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -1.3387   -1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.0452   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.4909    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.2027    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.6366    2.8431 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.4828    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.1940    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    1.3010    1.3262 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6370    1.5837    2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    2.3500    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    1.2633    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -1.0364   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040   -1.4525   -1.4283 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.3300   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1706   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.6100   -2.8900 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.4436   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.7962    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    1.9414    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.2872    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    2.4105    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.1191    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -0.1741    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.6962   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.9413   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.4347    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -0.2848    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    2.1483   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.7611   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.4272   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -0.5221    2.3675 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
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  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 27  2  0
 26 28  1  0
 25  4  1  0
 22 10  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  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

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

COMPND    HMDB0002728
HETATM    1  N1  UNL     1       3.438   1.725   0.976  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.248   0.554   1.025  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.236  -0.084  -0.353  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.849  -0.456  -0.757  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.309  -1.692  -0.470  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.018  -2.002  -0.861  1.00  0.00           C  
HETATM    7  I1  UNL     1       0.207  -3.889  -0.417  1.00  0.00           I  
HETATM    8  C6  UNL     1       0.265  -1.076  -1.541  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.037  -1.339  -1.956  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.117  -1.045  -1.119  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.889  -0.491   0.127  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.964  -0.203   0.950  1.00  0.00           C  
HETATM   13  I2  UNL     1      -2.665   0.637   2.843  1.00  0.00           I  
HETATM   14  C10 UNL     1      -4.250  -0.483   0.493  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.306  -0.194   1.315  1.00  0.00           O  
HETATM   16  S1  UNL     1      -6.123   1.301   1.326  1.00  0.00           S  
HETATM   17  O3  UNL     1      -6.637   1.584   2.718  1.00  0.00           O  
HETATM   18  O4  UNL     1      -5.105   2.350   0.933  1.00  0.00           O  
HETATM   19  O5  UNL     1      -7.385   1.263   0.250  1.00  0.00           O  
HETATM   20  C11 UNL     1      -4.453  -1.036  -0.755  1.00  0.00           C  
HETATM   21  I3  UNL     1      -6.404  -1.453  -1.428  1.00  0.00           I  
HETATM   22  C12 UNL     1      -3.382  -1.330  -1.590  1.00  0.00           C  
HETATM   23  C13 UNL     1       0.770   0.171  -1.846  1.00  0.00           C  
HETATM   24  I4  UNL     1      -0.370   1.610  -2.890  1.00  0.00           I  
HETATM   25  C14 UNL     1       2.058   0.444  -1.441  1.00  0.00           C  
HETATM   26  C15 UNL     1       5.643   0.796   1.397  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.065   1.941   1.646  1.00  0.00           O  
HETATM   28  O7  UNL     1       6.508  -0.287   1.471  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.706   2.410   0.256  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.178   2.119   1.891  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.790  -0.174   1.720  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.592   0.696  -1.064  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.911  -0.941  -0.393  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.897  -2.435   0.068  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.871  -0.285   0.452  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.568   2.148  -0.157  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.552  -1.761  -2.560  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.443   1.427  -1.688  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.950  -0.522   2.367  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5    5   25
CONECT    5    6   34
CONECT    6    7    8    8
CONECT    8    9   23
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   35
CONECT   12   13   14   14
CONECT   14   15   20
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   36
CONECT   20   21   22   22
CONECT   22   37
CONECT   23   24   25   25
CONECT   25   38
CONECT   26   27   27   28
CONECT   28   39
END

HMDB0002728
     RDKit          3D
Thyroxine sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.4377    1.7248    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.5540    1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2356   -0.0836   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -0.4559   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.6920   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -2.0016   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.8891   -0.4172 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.0759   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -1.3387   -1.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.0452   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.4909    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.2027    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.6366    2.8431 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.4828    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.1940    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    1.3010    1.3262 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6370    1.5837    2.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    2.3500    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    1.2633    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -1.0364   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040   -1.4525   -1.4283 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.3300   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1706   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.6100   -2.8900 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.4436   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.7962    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    1.9414    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.2872    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    2.4105    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.1191    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -0.1741    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.6962   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.9413   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.4347    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -0.2848    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    2.1483   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.7611   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.4272   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -0.5221    2.3675 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
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  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 27  2  0
 26 28  1  0
 25  4  1  0
 22 10  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  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

View in JSmol View Stereo Labels

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 Molecular Weight

856.933

Monoisotopic Molecular Weight

856.643496081

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

77074-49-8

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

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

Ontology

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	0.0047 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.171	30932474
DeepCCS	[M-H]-	228.813	30932474
DeepCCS	[M-2H]-	261.696	30932474
DeepCCS	[M+Na]+	237.264	30932474
AllCCS	[M+H]+	210.7	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	222.6	32859911
AllCCS	[M+Na-2H]-	225.0	32859911
AllCCS	[M+HCOO]-	227.9	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. Predicted by Afia on May 17, 2022.	4.57 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1678 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	300.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	790.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	290.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	452.6 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	526.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	724.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	774.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	410.3 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	1199.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	597.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	418.3 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	322.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thyroxine sulfate	N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O	5924.3	Standard polar	33892256
Thyroxine sulfate	N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O	3903.6	Standard non polar	33892256
Thyroxine sulfate	N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C(I)=C1)C(O)=O	4767.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 10V, Positive-QTOF	splash10-08fu-0000000190-60a2d3c20ec6cb9d1c69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 20V, Positive-QTOF	splash10-03ec-0000000960-1acc6f8ba4fa640eea14	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 40V, Positive-QTOF	splash10-016r-0009201200-f3a8fb5f5d259b4a08de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 10V, Negative-QTOF	splash10-0a4i-0000000190-dcd5150fd64eb9666b36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 20V, Negative-QTOF	splash10-056r-1001200930-81382d7ac99b1b206504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 40V, Negative-QTOF	splash10-00am-9004204800-333dbdf28ab736330d4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 10V, Negative-QTOF	splash10-0a4i-0000000090-d55170c46c67ae342e9e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 20V, Negative-QTOF	splash10-056r-2800000190-20c0887d6c545eb80a28	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 40V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 10V, Positive-QTOF	splash10-0a4i-0000000090-0f9cdad016a751aa1ba6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 20V, Positive-QTOF	splash10-03di-0000000290-c5f42e3c3ab1663956b8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyroxine sulfate 40V, Positive-QTOF	splash10-0fai-0000000900-4ef5f51f90403aad561a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000019 +/- 0.0000012 uM	Adult (>18 years old)	Both	Normal	8421080	details
Blood	Detected and Quantified	0.000021 +/- 0.0000043 uM	Adult (>18 years old)	Female	Normal	8421080	details
Blood	Detected and Quantified	0.000245 +/- 0.000026 uM	Newborn (0-30 days old)	Both	Normal	8421080	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000033 +/- 0.000010 uM	Adult (>18 years old)	Both	Hyperthyroidism	8421080	details
Blood	Detected and Quantified	0.000042 +/- 0.000015 uM	Adult (>18 years old)	Both	Hypothyroidism	8421080	details
Blood	Detected and Quantified	0.000034 +/- 0.0000069 uM	Adult (>18 years old)	Both	Euthyroidism	8421080	details

Associated Disorders and Diseases

Disease References

Hyperthyroidism
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. [PubMed:8421080 ]
Hypothyroidism
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. [PubMed:8421080 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000400

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

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. [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. [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. 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. [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. [PubMed:9447277 ]

Enzymes

Enzyme Details

1. Type I iodothyronine deiodinase

General function:: Involved in thyroxine 5'-deiodinase activity
Specific function:: Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into T3 (3,5,3'-triiodothyronine) and of T3 into T2 (3,3'-diiodothyronine). Plays a role in providing a source of plasma T3 by deiodination of T4 in peripheral tissues such as liver and kidney.
Gene Name:: DIO1
Uniprot ID:: P49895
Molecular weight:: 28924.21

Enzyme Details

2. Type II iodothyronine deiodinase

General function:: Involved in thyroxine 5'-deiodinase activity
Specific function:: Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into T3 (3,5,3'-triiodothyronine). Essential for providing the brain with appropriate levels of T3 during the critical period of development.
Gene Name:: DIO2
Uniprot ID:: Q92813
Molecular weight:: 30551.48

Enzyme Details

3. Type III iodothyronine deiodinase

General function:: Involved in thyroxine 5'-deiodinase activity
Specific function:: Responsible for the deiodination of T4 (3,5,3',5'-tetraiodothyronine) into RT3 (3,3',5'-triiodothyronine) and of T3 (3,5,3'-triiodothyronine) into T2 (3,3'-diiodothyronine). RT3 and T2 are inactive metabolites. May play a role in preventing premature exposure of developing fetal tissues to adult levels of thyroid hormones. Can regulate circulating fetal thyroid hormone concentrations throughout gestation. Essential role for regulation of thyroid hormone inactivation during embryological development.
Gene Name:: DIO3
Uniprot ID:: P55073
Molecular weight:: 33947.175

Showing metabocard for Thyroxine sulfate (HMDB0002728)

MOL for HMDB0002728 (Thyroxine sulfate)

3D MOL for HMDB0002728 (Thyroxine sulfate)

3D SDF for HMDB0002728 (Thyroxine sulfate)

3D-SDF for HMDB0002728 (Thyroxine sulfate)

PDB for HMDB0002728 (Thyroxine sulfate)

3D PDB for HMDB0002728 (Thyroxine sulfate)

SMILES for HMDB0002728 (Thyroxine sulfate)

INCHI for HMDB0002728 (Thyroxine sulfate)

Structure for HMDB0002728 (Thyroxine sulfate)

3D Structure for HMDB0002728 (Thyroxine sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes