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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:28 UTC

Update Date

2021-09-14 15:20:03 UTC

HMDB ID

HMDB0003036

Secondary Accession Numbers

HMDB0062205
HMDB03036
HMDB62205

Metabolite Identification

Common Name

Triiodothyronine sulfate

Description

Triiodothyronine sulfate (T3S), also known as 3,5,3‘-triiodothyronine sulfate, is the sulfated conjugate of the thyroid hormone triiodothyronine (T3). T3, along with thyroxine (T4) are tyrosine-based hormones that are primarily responsible for regulation of metabolism. Both hormones are produced by the follicular cells of the thyroid gland and are regulated by TSH (thyroid-stimulating hormone) made by the thyrotropes of the anterior pituitary gland. The major form of thyroid hormone in the blood is thyroxine (T4), which has a longer half-life than T3. T4 is converted into the active T3 (three to four times more potent than T4) within cells by deiodinases (5'-iodinase) (Wikipedia). Triiodothyronine sulfate is the dominant nondeiodinative product of T3 metabolism and its formation from T3 is catalyzed by phenolsulfotransferases primarily located in the liver and kidney (PMID: 8126143 ).

Structure

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


  Mrv1652307301819052D          

 27 28  0  0  1  0            999 V2000
    1.3991    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1136    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -1.8047    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.9797    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    2.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    1.4953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.6703    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
  1  9  1  0  0  0  0
  4 13  1  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
 26  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
 26  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 21 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0003036
     RDKit          3D
Triiodothyronine sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3561   -0.6843    0.4562 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -0.6733   -0.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7545   -1.3196   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.6432   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.0405    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.4330    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.1136    3.1855 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.6105    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    1.2177    1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.7946    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.4494    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.0201    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -0.0509    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.4878    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.1611   -0.5548 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3705    1.5310   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537   -0.7462   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.2957   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.7016    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -2.3527   -1.0270 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.2772    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.0209   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.6131   -1.5742 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.4000   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    0.6767   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.8324   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    1.7628   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -1.5853    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023   -0.6081    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.2943   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.2329   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -2.4078   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -1.8483    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.2867    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    1.5208    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.3905   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.7840   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.7209   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.7605    0.2072 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 24  4  1  0
 21 10  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  5 33  1  0
 11 34  1  0
 12 35  1  0
 18 36  1  0
 21 37  1  0
 24 38  1  0
 27 39  1  0
M  END


  Mrv1652307301819052D          

 27 28  0  0  1  0            999 V2000
    1.3991    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1136    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -1.8047    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.9797    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    2.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    1.4953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.6703    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
  1  9  1  0  0  0  0
  4 13  1  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
 26  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
 26  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 21 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003036

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1

> <INCHI_KEY>
XBQYQXVJBNDCGY-LBPRGKRZSA-N

> <FORMULA>
C15H12I3NO7S

> <MOLECULAR_WEIGHT>
731.037

> <EXACT_MASS>
730.746852693

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25919997595305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
3.3945851434663443

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.28656611085077177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8201811592509296

> <JCHEM_PKA_STRONGEST_BASIC>
9.42903037155424

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
123.41729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triiodothyronine sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003036
     RDKit          3D
Triiodothyronine sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3561   -0.6843    0.4562 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -0.6733   -0.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7545   -1.3196   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.6432   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.0405    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.4330    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.1136    3.1855 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.6105    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    1.2177    1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.7946    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.4494    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.0201    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -0.0509    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.4878    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.1611   -0.5548 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3705    1.5310   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537   -0.7462   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.2957   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.7016    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -2.3527   -1.0270 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.2772    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.0209   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.6131   -1.5742 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.4000   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    0.6767   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.8324   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    1.7628   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -1.5853    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023   -0.6081    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.2943   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.2329   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -2.4078   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -1.8483    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.2867    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    1.5208    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.3905   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.7840   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.7209   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.7605    0.2072 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 24  4  1  0
 21 10  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  5 33  1  0
 11 34  1  0
 12 35  1  0
 18 36  1  0
 21 37  1  0
 24 38  1  0
 27 39  1  0
M  END

HEADER    PROTEIN                                 30-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-18         0                                  
HETATM    1  C   UNK     0       2.612   0.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.612  -1.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.278  -1.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.056  -1.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.278   1.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.613   1.251   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.613   2.791   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.279   0.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.945   1.251   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.279  -1.059   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.947   0.481   0.000  0.00  0.00           O+0
HETATM   12  I   UNK     0       1.278  -3.369   0.000  0.00  0.00           I+0
HETATM   13  O   UNK     0      -1.389  -1.829   0.000  0.00  0.00           O+0
HETATM   14  I   UNK     0      -6.724  -1.829   0.000  0.00  0.00           I+0
HETATM   15  C   UNK     0      -2.723  -1.059   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.390  -1.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.057  -1.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.723   0.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.057   1.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.390   0.481   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.724   1.251   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.724   4.331   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.184   2.791   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -6.724   2.791   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -8.264   2.791   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.056   0.481   0.000  0.00  0.00           C+0
HETATM   27  I   UNK     0      -1.389   1.251   0.000  0.00  0.00           I+0
CONECT    1    9    2    5                                                  
CONECT    2    1    3                                                       
CONECT    3    4    2   12                                                  
CONECT    4   13   26    3                                                  
CONECT    5    1   26                                                       
CONECT    6    8    7   11                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    4   15                                                       
CONECT   14   16                                                            
CONECT   15   13   17   18                                                  
CONECT   16   14   17   20                                                  
CONECT   17   15   16                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   21   19   16                                                  
CONECT   21   20   24                                                       
CONECT   22   24                                                            
CONECT   23   24                                                            
CONECT   24   21   22   23   25                                             
CONECT   25   24                                                            
CONECT   26    4    5   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0003036
HETATM    1  N1  UNL     1       5.356  -0.684   0.456  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.069  -0.673  -0.953  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.754  -1.320  -1.289  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.608  -0.643  -0.629  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.174  -1.040   0.623  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.113  -0.433   1.261  1.00  0.00           C  
HETATM    7  I1  UNL     1       0.519  -1.114   3.185  1.00  0.00           I  
HETATM    8  C6  UNL     1       0.433   0.611   0.667  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.622   1.218   1.296  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.946   0.795   1.151  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.963   1.449   1.813  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.287   1.020   1.663  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.613  -0.051   0.865  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.921  -0.488   0.707  1.00  0.00           O  
HETATM   15  S1  UNL     1      -6.894   0.161  -0.555  1.00  0.00           S  
HETATM   16  O3  UNL     1      -7.370   1.531  -0.182  1.00  0.00           O  
HETATM   17  O4  UNL     1      -8.054  -0.746  -0.844  1.00  0.00           O  
HETATM   18  O5  UNL     1      -5.963   0.296  -1.957  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.591  -0.702   0.206  1.00  0.00           C  
HETATM   20  I2  UNL     1      -4.075  -2.353  -1.027  1.00  0.00           I  
HETATM   21  C12 UNL     1      -2.292  -0.277   0.355  1.00  0.00           C  
HETATM   22  C13 UNL     1       0.854   1.021  -0.587  1.00  0.00           C  
HETATM   23  I3  UNL     1      -0.131   2.613  -1.574  1.00  0.00           I  
HETATM   24  C14 UNL     1       1.927   0.400  -1.224  1.00  0.00           C  
HETATM   25  C15 UNL     1       5.172   0.677  -1.543  1.00  0.00           C  
HETATM   26  O6  UNL     1       4.949   0.832  -2.765  1.00  0.00           O  
HETATM   27  O7  UNL     1       5.508   1.763  -0.782  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.024  -1.585   0.870  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.402  -0.608   0.616  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.861  -1.294  -1.445  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.624  -1.233  -2.396  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.788  -2.408  -1.079  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.656  -1.848   1.150  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.736   2.287   2.441  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.106   1.521   2.175  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.232  -0.391  -2.611  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.493  -0.784  -0.158  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.259   0.721  -2.208  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.240   1.760   0.207  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3   25   30
CONECT    3    4   31   32
CONECT    4    5    5   24
CONECT    5    6   33
CONECT    6    7    8    8
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   19
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   36
CONECT   19   20   21   21
CONECT   21   37
CONECT   22   23   24   24
CONECT   24   38
CONECT   25   26   26   27
CONECT   27   39
END

HMDB0003036
     RDKit          3D
Triiodothyronine sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3561   -0.6843    0.4562 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -0.6733   -0.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7545   -1.3196   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.6432   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.0405    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.4330    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.1136    3.1855 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.6105    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    1.2177    1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.7946    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.4494    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.0201    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -0.0509    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.4878    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.1611   -0.5548 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3705    1.5310   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537   -0.7462   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.2957   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.7016    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -2.3527   -1.0270 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.2772    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.0209   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.6131   -1.5742 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.4000   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    0.6767   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.8324   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    1.7628   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -1.5853    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023   -0.6081    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.2943   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.2329   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -2.4078   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -1.8483    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.2867    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    1.5208    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.3905   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.7840   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.7209   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.7605    0.2072 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 24  4  1  0
 21 10  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  5 33  1  0
 11 34  1  0
 12 35  1  0
 18 36  1  0
 21 37  1  0
 24 38  1  0
 27 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid	ChEBI
Triiodothyronine sulfuric ester	ChEBI
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoate	Generator
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulphooxy)phenoxy]phenyl}propanoate	Generator
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulphooxy)phenoxy]phenyl}propanoic acid	Generator
Triiodothyronine sulphuric ester	Generator
Triiodothyronine sulfuric acid	Generator
Triiodothyronine sulphate	Generator
Triiodothyronine sulphuric acid	Generator
3,5,3'-triiodo-L-Thyronine 4'-O-sulfate	HMDB
3,5,3'-triiodo-L-Thyronine 4'-O-sulphate	HMDB
3,5,3'-triiodo-L-Thyronine 4-O-sulfate	HMDB
3,5,3'-triiodo-L-Thyronine 4-O-sulphate	HMDB
3-[4-(4-Hydroxy-3-iodophenoxy-4-O-sulfate)-3,5-diiodophenyl]-L-alanine	HMDB
3-[4-(4-Hydroxy-3-iodophenoxy-4-O-sulphate)-3,5-diiodophenyl]-L-alanine	HMDB
O-(4-Hydroxy-3-iodophenyl-4-O-sulfate)-3,5-diiodo-L-tyrosine	HMDB
O-(4-Hydroxy-3-iodophenyl-4-O-sulphate)-3,5-diiodo-L-tyrosine	HMDB
T3S	HMDB
3,3',5-Triiodo-L-thyronine sulfate	HMDB
3,5,3'-Triiodothyronine-4-sulfate	HMDB
Triiodothyronine sulfate	ChEBI
3,3',5-Triiodo-L-thyronine sulfuric acid	Generator, HMDB
3,3',5-Triiodo-L-thyronine sulphate	Generator, HMDB
3,3',5-Triiodo-L-thyronine sulphuric acid	Generator, HMDB

Chemical Formula

C₁₅H₁₂I₃NO₇S

Average Molecular Weight

731.037

Monoisotopic Molecular Weight

730.746852693

IUPAC Name

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

Traditional Name

triiodothyronine sulfate

CAS Registry Number

31135-55-4

SMILES

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

InChI Identifier

InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1

InChI Key

XBQYQXVJBNDCGY-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

aryl sulfate (CHEBI:35432 )
O-sulfoamino acid (CHEBI:35432 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0003036)

Biofluid or Excreta

Blood (HMDB: HMDB0003036)
Urine (HMDB: HMDB0003036)

Organ

Liver (HMDB: HMDB0003036)
Kidney (HMDB: HMDB0003036)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0003036)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003036)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0003036)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0003036)

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	0.011 g/L	ALOGPS
logP	0.4	ALOGPS
logP	3.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.8	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	123.42 m³·mol⁻¹	ChemAxon
Polarizability	49.26 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]+	222.181	30932474
DeepCCS	[M-H]-	219.674	30932474
DeepCCS	[M-2H]-	253.555	30932474
DeepCCS	[M+Na]+	228.955	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triiodothyronine sulfate	N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O	5603.1	Standard polar	33892256
Triiodothyronine sulfate	N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O	3638.3	Standard non polar	33892256
Triiodothyronine sulfate	N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O	4331.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triiodothyronine sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C(I)=C1	3895.4	Semi standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C(I)=C1	3803.8	Standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C(I)=C1	4785.0	Standard polar	33892256
Triiodothyronine sulfate,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3862.5	Semi standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	3739.3	Standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C(I)=C1)C(=O)O[Si](C)(C)C	4401.9	Standard polar	33892256
Triiodothyronine sulfate,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3926.6	Semi standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	3838.4	Standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C(I)=C1)C(=O)O	4540.8	Standard polar	33892256
Triiodothyronine sulfate,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3988.0	Semi standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	3891.0	Standard non polar	33892256
Triiodothyronine sulfate,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=CC(I)=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C(I)=C1)C(=O)O)[Si](C)(C)C	4590.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-5013009000-1c6c0500627c3200e1ed	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triiodothyronine sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	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 - Triiodothyronine sulfate 10V, Positive-QTOF	splash10-01q0-0001009700-2d0aab12c337820146f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 20V, Positive-QTOF	splash10-05n0-0000009100-b7da24544e575f9968e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 40V, Positive-QTOF	splash10-016r-0019021000-07517127273a1b5bf2c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 10V, Negative-QTOF	splash10-004i-0001002900-f22497117ff7d082125a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 20V, Negative-QTOF	splash10-01rt-1012019200-f905c77e90631dea70e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 40V, Negative-QTOF	splash10-00e9-9032148000-75e93100ebb30ee89a89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 10V, Positive-QTOF	splash10-001i-0000002900-09c194d1adffdfe3de89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 20V, Positive-QTOF	splash10-053i-0000009200-d3859140cdd21f699479	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 40V, Positive-QTOF	splash10-052r-0000079000-365a6ef91738cc1d24ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 10V, Negative-QTOF	splash10-004i-0000000900-28dbe4926702ec142290	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 20V, Negative-QTOF	splash10-004i-2900012500-24d71655d2f3349b1e2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triiodothyronine sulfate 40V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB023098

KNApSAcK ID

Not Available

Chemspider ID

108983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2320886

Wikipedia Link

Not Available

METLIN ID

1006

PubChem Compound

122196

PDB ID

Not Available

ChEBI ID

35432

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Faber J, Busch-Sorensen M, Rogowski P, Kirkegaard C, Siersbaek-Nielsen K, Friis T: Urinary excretion of free and conjugated 3',5'-diiodothyronine and 3,3'-diiodothyronine. J Clin Endocrinol Metab. 1981 Sep;53(3):587-93. [PubMed:7263841 ]
LoPresti JS, Nicoloff JT: 3,5,3'-Triiodothyronine (T3) sulfate: a major metabolite in T3 metabolism in man. J Clin Endocrinol Metab. 1994 Mar;78(3):688-92. doi: 10.1210/jcem.78.3.8126143. [PubMed:8126143 ]

Showing metabocard for Triiodothyronine sulfate (HMDB0003036)

MOL for HMDB0003036 (Triiodothyronine sulfate)

3D MOL for HMDB0003036 (Triiodothyronine sulfate)

3D SDF for HMDB0003036 (Triiodothyronine sulfate)

3D-SDF for HMDB0003036 (Triiodothyronine sulfate)

PDB for HMDB0003036 (Triiodothyronine sulfate)

3D PDB for HMDB0003036 (Triiodothyronine sulfate)

SMILES for HMDB0003036 (Triiodothyronine sulfate)

INCHI for HMDB0003036 (Triiodothyronine sulfate)

Structure for HMDB0003036 (Triiodothyronine sulfate)

3D Structure for HMDB0003036 (Triiodothyronine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra