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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:52:48 UTC

Update Date

2021-09-14 15:02:26 UTC

HMDB ID

HMDB0060076

Secondary Accession Numbers

HMDB60076

Metabolite Identification

Common Name

3'-Monoiodo-L-thyronine 4'-O-sulfate

Description

3'-Monoiodo-L-thyronine 4'-O-sulfate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. 3'-Monoiodo-L-thyronine 4'-O-sulfate is a very strong basic compound (based on its pKa).

Structure

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

HMDB0060076
     RDKit          3D
3'-Monoiodo-L-thyronine 4'-O-sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.7374   -0.8937    1.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    0.3947    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3180    1.0305    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.2315    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.4460   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.2520   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.2060   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.8914   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -1.3077   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -0.3935   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    0.1820   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.1572   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.4536   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    1.9133   -0.1047 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9521    3.0521   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    1.9457    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0030    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.0729   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -1.5860    1.5184 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.6387   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.4408    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.7261    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    1.2833    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    0.8703    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    2.5771    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.8364    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.3403    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.2608   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.0102    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.2554    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.2063   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.0371   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.1382   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.9088   -2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.4498    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.3632    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -2.2079    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.9147    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472    2.8709    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
 22  4  1  0
 20  9  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 25 39  1  0
M  END

  Mrv1652303102016592D          

 25 26  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  6  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060076

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1

> <INCHI_KEY>
HPQMRLCNKPMUJD-CYBMUJFWSA-N

> <FORMULA>
C15H14INO7S

> <MOLECULAR_WEIGHT>
479.244

> <EXACT_MASS>
478.953565917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94322790164012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
1.7047045830029537

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5279170745699044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.611753438908509

> <JCHEM_PKA_STRONGEST_BASIC>
9.460156441845815

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
96.69229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060076
     RDKit          3D
3'-Monoiodo-L-thyronine 4'-O-sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.7374   -0.8937    1.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    0.3947    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3180    1.0305    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.2315    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.4460   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.2520   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.2060   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.8914   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -1.3077   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -0.3935   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    0.1820   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.1572   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.4536   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    1.9133   -0.1047 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9521    3.0521   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    1.9457    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0030    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.0729   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -1.5860    1.5184 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.6387   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.4408    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.7261    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    1.2833    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    0.8703    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    2.5771    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.8364    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.3403    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.2608   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.0102    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.2554    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.2063   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.0371   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.1382   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.9088   -2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.4498    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.3632    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -2.2079    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.9147    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472    2.8709    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
 22  4  1  0
 20  9  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  I   UNK     0      -6.668   8.470   0.000  0.00  0.00           I+0
HETATM   17  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.128  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.208  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      -6.668  13.090   0.000  0.00  0.00           S+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   14                                                       
CONECT    7    9   13                                                       
CONECT    8   11   12                                                       
CONECT    9    1    2    7                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    8   23                                                  
CONECT   12    8   14   16                                                  
CONECT   13    7   15   17                                                  
CONECT   14    6   12   24                                                  
CONECT   15   13   18   19                                                  
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   10   11                                                       
CONECT   24   14   25                                                       
CONECT   25   20   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0060076
HETATM    1  N1  UNL     1      -4.737  -0.894   1.401  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.671   0.395   0.767  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.318   1.031   0.976  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.210   0.231   0.428  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.814   0.446  -0.881  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.788  -0.252  -1.481  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.128  -1.206  -0.742  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.902  -1.891  -1.379  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.180  -1.308  -1.260  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.623  -0.393  -2.184  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.866   0.182  -2.078  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.695  -0.157  -1.028  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.947   0.454  -0.964  1.00  0.00           O  
HETATM   14  S1  UNL     1       6.067   1.913  -0.105  1.00  0.00           S  
HETATM   15  O3  UNL     1       5.952   3.052  -1.074  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.429   1.946   0.543  1.00  0.00           O  
HETATM   17  O5  UNL     1       4.880   2.003   1.061  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.267  -1.073  -0.091  1.00  0.00           C  
HETATM   19  I1  UNL     1       5.551  -1.586   1.518  1.00  0.00           I  
HETATM   20  C12 UNL     1       3.016  -1.639  -0.216  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.494  -1.441   0.551  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.525  -0.726   1.125  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.680   1.283   1.362  1.00  0.00           C  
HETATM   24  O6  UNL     1      -6.421   0.870   2.271  1.00  0.00           O  
HETATM   25  O7  UNL     1      -5.807   2.577   0.914  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.607  -0.836   2.432  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.652  -1.340   1.157  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.911   0.261  -0.308  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.327   2.010   0.450  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.214   1.255   2.051  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.348   1.206  -1.454  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.524  -0.037  -2.516  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.955  -0.138  -3.005  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.202   0.909  -2.823  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.086   2.450   0.664  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.672  -2.363   0.521  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.045  -2.208   1.127  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.810  -0.915   2.143  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.347   2.871   0.126  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3   23   28
CONECT    3    4   29   30
CONECT    4    5    5   22
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   35
CONECT   18   19   20   20
CONECT   20   36
CONECT   21   22   22   37
CONECT   22   38
CONECT   23   24   24   25
CONECT   25   39
END

HMDB0060076
     RDKit          3D
3'-Monoiodo-L-thyronine 4'-O-sulfate
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.7374   -0.8937    1.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    0.3947    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3180    1.0305    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.2315    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.4460   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.2520   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.2060   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.8914   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -1.3077   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -0.3935   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    0.1820   -2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.1572   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.4536   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    1.9133   -0.1047 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9521    3.0521   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    1.9457    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0030    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.0729   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -1.5860    1.5184 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.6387   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.4408    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.7261    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    1.2833    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    0.8703    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    2.5771    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.8364    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.3403    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.2608   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.0102    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.2554    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.2063   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.0371   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.1382   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.9088   -2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.4498    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.3632    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -2.2079    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.9147    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472    2.8709    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
 22  4  1  0
 20  9  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 25 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Monoiodo-L-thyronine 4'-O-sulfuric acid	Generator
3'-Monoiodo-L-thyronine 4'-O-sulphate	Generator
3'-Monoiodo-L-thyronine 4'-O-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₄INO₇S

Average Molecular Weight

479.244

Monoisotopic Molecular Weight

478.953565917

IUPAC Name

(2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

Traditional Name

(2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1

InChI Key

HPQMRLCNKPMUJD-CYBMUJFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Styrene
Phenol ether
Phenoxy compound
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:62251 )
Monolignols (C05839 )

Ontology

Not Available

Endogenous (HMDB: HMDB0060076)

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

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	1.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	9.46	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	96.69 m³·mol⁻¹	ChemAxon
Polarizability	37.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.082	30932474
DeepCCS	[M-H]-	191.389	30932474
DeepCCS	[M-2H]-	226.327	30932474
DeepCCS	[M+Na]+	202.618	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Monoiodo-L-thyronine 4'-O-sulfate	N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C=C1)C(O)=O	4877.3	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate	N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C=C1)C(O)=O	3150.1	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate	N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C=C1)C(O)=O	3546.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Monoiodo-L-thyronine 4'-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1	3355.0	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2)C=C1I	3433.5	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,1TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O	3461.6	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1	3363.4	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1	3332.3	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1	4513.6	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #2	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C	3353.1	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #2	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C	3300.3	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #2	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C	4237.0	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O	3425.0	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O	3363.4	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #3	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O	4380.5	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #4	C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C	3490.0	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #4	C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C	3435.6	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #4	C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C	4413.8	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C	3360.2	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C	3406.5	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #1	C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C	3981.6	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3453.6	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3482.3	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3997.0	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1I	3486.0	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1I	3546.0	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1I	4132.4	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3477.6	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3594.6	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3801.8	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1	3650.2	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2)C=C1I	3692.2	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O	3761.0	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1	3871.4	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1	3880.9	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1	4449.8	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3905.3	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3871.0	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4266.3	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O	3983.9	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O	3928.4	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O	4336.2	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4058.7	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3901.8	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4343.7	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4111.8	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4227.7	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4064.5	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4240.4	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.8	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4064.4	Standard polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1I	4267.6	Semi standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1I	4279.6	Standard non polar	33892256
3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1I	4127.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-7426900000-630fb3e09cbf6dc931d4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4100900000-3b53a8623039b081865a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Positive-QTOF	splash10-01si-0000900000-9f96c99b8c051b7818dd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Positive-QTOF	splash10-0uyi-0115900000-a04d30f3e66003d9ce8b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Positive-QTOF	splash10-00kv-3975000000-10e7909d747457621302	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Negative-QTOF	splash10-004i-0000900000-3105e8dc28bebea125f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Negative-QTOF	splash10-0fba-1009500000-23669a5a4cce1ca2b2db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Negative-QTOF	splash10-001i-9666000000-b215b1d18474da9168d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Positive-QTOF	splash10-01u0-0001900000-1995066089b4257ff747	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Positive-QTOF	splash10-0f89-0105900000-e00f1ed292e45ebb1dc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Positive-QTOF	splash10-00dr-1309200000-41ba1c102127c48c3718	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Negative-QTOF	splash10-01t9-0000900000-a7cc9d987da7e5938f5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Negative-QTOF	splash10-046r-2000900000-d4a381818feb43d3b1c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Negative-QTOF	splash10-01za-9515200000-9d8e5f3867d11da2896d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034573

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769815

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3'-Monoiodo-L-thyronine 4'-O-sulfate (HMDB0060076)

MOL for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D MOL for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D SDF for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D-SDF for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

PDB for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D PDB for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

SMILES for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

INCHI for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

Structure for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

3D Structure for HMDB0060076 (3'-Monoiodo-L-thyronine 4'-O-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra