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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:55:12 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060110

Secondary Accession Numbers

HMDB60110

Metabolite Identification

Common Name

3',5'-Diiodo-L-thyronine-beta-D-glucuronoside

Description

3',5'-Diiodo-L-thyronine-beta-D-glucuronoside belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside is a very strong basic compound (based on its pKa).

Structure

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

  Mrv0541 05091313552D          

 34 36  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  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
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  6  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 17  1  0  0  0  0
 21 33  1  6  0  0  0
 34 18  1  0  0  0  0
 34 21  1  0  0  0  0
M  END

HMDB0060110
     RDKit          3D
3',5'-Diiodo-L-thyronine-beta-D-glucuronoside
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7918    1.4025   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.0201    0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6009   -0.5070    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -0.2162    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.9769    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.3096   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.4067   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.7143   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.3662   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.8467   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.1660   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -3.0761   -1.5159 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.3222   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.6649    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.3717   -0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9537    0.6036    0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553    1.0142    0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6289    2.3260    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124    2.7871    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    3.0842    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -0.0924    0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0609   -0.5286    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421   -1.2468   -0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5325   -2.3710   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -1.5611   -0.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9767   -2.5881    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.9019    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.2552    1.4753 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.2201   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -0.7783   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.1041   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -0.3823    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -1.5551    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.6190    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850    1.8560    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    1.6157   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.5009   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.5557    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023    0.0731    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    1.7099    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    2.2523   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.5125   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.1567   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.0225   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    3.9648    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.1989    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -1.3641    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909   -0.9037   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8271   -2.8022   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -1.9914   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -2.1843    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    2.1732   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.4961   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -2.0377   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383    0.7366    0.7717 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  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
  7 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 31  4  1  0
 29  9  1  0
 25 15  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 15 43  1  6
 17 44  1  6
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  6
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
M  END

  Mrv0541 05091313552D          

 34 36  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  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
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  6  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 17  1  0  0  0  0
 21 33  1  6  0  0  0
 34 18  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060110

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CC1=CC=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(O)=O)C(I)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/t13-,14+,15-,16+,18+,21-/m1/s1

> <INCHI_KEY>
YRBUOLMYUUYBEK-YIISYXSVSA-N

> <FORMULA>
C21H21I2NO10

> <MOLECULAR_WEIGHT>
701.2011

> <EXACT_MASS>
700.925482737

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.526817364743216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-6-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-0.344080823730928

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.170229205005277

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3924644037513478

> <JCHEM_PKA_STRONGEST_BASIC>
9.45936974764271

> <JCHEM_POLAR_SURFACE_AREA>
188.99999999999997

> <JCHEM_REFRACTIVITY>
132.07479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6S)-6-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060110
     RDKit          3D
3',5'-Diiodo-L-thyronine-beta-D-glucuronoside
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7918    1.4025   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.0201    0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6009   -0.5070    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -0.2162    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.9769    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.3096   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.4067   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.7143   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.3662   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.8467   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.1660   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -3.0761   -1.5159 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.3222   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.6649    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.3717   -0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9537    0.6036    0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553    1.0142    0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6289    2.3260    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124    2.7871    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    3.0842    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -0.0924    0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0609   -0.5286    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421   -1.2468   -0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5325   -2.3710   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -1.5611   -0.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9767   -2.5881    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.9019    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.2552    1.4753 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.2201   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -0.7783   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.1041   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -0.3823    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -1.5551    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.6190    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850    1.8560    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    1.6157   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.5009   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.5557    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023    0.0731    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    1.7099    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    2.2523   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.5125   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.1567   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.0225   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    3.9648    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.1989    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -1.3641    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909   -0.9037   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8271   -2.8022   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -1.9914   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -2.1843    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    2.1732   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.4961   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -2.0377   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383    0.7366    0.7717 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  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
  7 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 31  4  1  0
 29  9  1  0
 25 15  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 15 43  1  6
 17 44  1  6
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  6
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  I   UNK     0       4.001   8.470   0.000  0.00  0.00           I+0
HETATM   23  I   UNK     0       6.668  13.090   0.000  0.00  0.00           I+0
HETATM   24  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    8   13                                                       
CONECT    6   10   11                                                       
CONECT    7   10   12                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3    4   32                                                  
CONECT   10    6    7   32                                                  
CONECT   11    6   17   22                                                  
CONECT   12    7   17   23                                                  
CONECT   13    5   19   24                                                  
CONECT   14   15   16   25                                                  
CONECT   15   14   18   26                                                  
CONECT   16   14   21   27                                                  
CONECT   17   11   12   33                                                  
CONECT   18   15   20   34                                                  
CONECT   19   13   28   29                                                  
CONECT   20   18   30   31                                                  
CONECT   21   16   33   34                                                  
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   19                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32    9   10                                                       
CONECT   33   17   21                                                       
CONECT   34   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0060110
HETATM    1  N1  UNL     1       7.792   1.403  -0.114  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.818  -0.020   0.097  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.601  -0.507   0.858  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.338  -0.216   0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.687   0.977   0.407  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.500   1.310  -0.213  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.952   0.407  -1.112  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.758   0.714  -1.752  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.517   0.366  -1.211  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.020  -0.847  -1.539  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.264  -1.166  -0.980  1.00  0.00           C  
HETATM   12  I1  UNL     1      -2.009  -3.076  -1.516  1.00  0.00           I  
HETATM   13  C10 UNL     1      -1.937  -0.322  -0.139  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.145  -0.665   0.383  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.422  -0.372  -0.161  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.954   0.604   0.719  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.155   1.014   0.210  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.629   2.326   0.629  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.712   2.787   0.210  1.00  0.00           O  
HETATM   20  O5  UNL     1      -5.880   3.084   1.504  1.00  0.00           O  
HETATM   21  C14 UNL     1      -7.154  -0.092   0.506  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.061  -0.529   1.830  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.742  -1.247  -0.378  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.532  -2.371  -0.148  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.288  -1.561  -0.336  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.977  -2.588   0.556  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.357   0.902   0.171  1.00  0.00           C  
HETATM   28  I2  UNL     1      -2.343   2.255   1.475  1.00  0.00           I  
HETATM   29  C18 UNL     1      -0.135   1.220  -0.376  1.00  0.00           C  
HETATM   30  C19 UNL     1       3.608  -0.778  -1.350  1.00  0.00           C  
HETATM   31  C20 UNL     1       4.782  -1.104  -0.735  1.00  0.00           C  
HETATM   32  C21 UNL     1       9.014  -0.382   0.888  1.00  0.00           C  
HETATM   33  O9  UNL     1       9.292  -1.555   1.222  1.00  0.00           O  
HETATM   34  O10 UNL     1       9.879   0.619   1.288  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.685   1.856   0.110  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.448   1.616  -1.062  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.901  -0.501  -0.898  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.710  -1.556   1.137  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.602   0.073   1.825  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.099   1.710   1.115  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.980   2.252  -0.023  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.506  -1.512  -2.200  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.329   0.157  -1.145  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.050   1.022  -0.913  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.495   3.965   1.197  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.182   0.199   0.257  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.589  -1.364   1.878  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.991  -0.904  -1.427  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.827  -2.802  -0.984  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.043  -1.991  -1.357  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.822  -2.184   1.444  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.326   2.173  -0.140  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.184  -1.496  -2.057  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.326  -2.038  -0.904  1.00  0.00           H  
HETATM   55  H21 UNL     1      10.738   0.737   0.772  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3   32   37
CONECT    3    4   38   39
CONECT    4    5    5   31
CONECT    5    6   40
CONECT    6    7    7   41
CONECT    7    8   30
CONECT    8    9
CONECT    9   10   10   29
CONECT   10   11   42
CONECT   11   12   13   13
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   25   43
CONECT   16   17
CONECT   17   18   21   44
CONECT   18   19   19   20
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   50
CONECT   26   51
CONECT   27   28   29   29
CONECT   29   52
CONECT   30   31   31   53
CONECT   31   54
CONECT   32   33   33   34
CONECT   34   55
END

HMDB0060110
     RDKit          3D
3',5'-Diiodo-L-thyronine-beta-D-glucuronoside
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7918    1.4025   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.0201    0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6009   -0.5070    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -0.2162    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.9769    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.3096   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.4067   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.7143   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.3662   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.8467   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.1660   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -3.0761   -1.5159 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.3222   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.6649    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.3717   -0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9537    0.6036    0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553    1.0142    0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6289    2.3260    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124    2.7871    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    3.0842    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -0.0924    0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0609   -0.5286    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421   -1.2468   -0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5325   -2.3710   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -1.5611   -0.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9767   -2.5881    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.9019    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.2552    1.4753 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.2201   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -0.7783   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.1041   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -0.3823    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -1.5551    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.6190    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850    1.8560    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    1.6157   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.5009   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.5557    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023    0.0731    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    1.7099    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    2.2523   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.5125   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.1567   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.0225   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    3.9648    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.1989    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -1.3641    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909   -0.9037   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8271   -2.8022   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -1.9914   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -2.1843    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    2.1732   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.4961   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -2.0377   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383    0.7366    0.7717 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  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
  7 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 31  4  1  0
 29  9  1  0
 25 15  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 15 43  1  6
 17 44  1  6
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  6
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3',5'-Diiodo-L-thyronine-b-D-glucuronoside	Generator
3',5'-Diiodo-L-thyronine-β-D-glucuronoside	Generator

Chemical Formula

C₂₁H₂₁I₂NO₁₀

Average Molecular Weight

701.2011

Monoisotopic Molecular Weight

700.925482737

IUPAC Name

(2S,3R,4S,5S,6S)-6-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3R,4S,5S,6S)-6-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

N[C@H](CC1=CC=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(O)=O)C(I)=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/t13-,14+,15-,16+,18+,21-/m1/s1

InChI Key

YRBUOLMYUUYBEK-YIISYXSVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060110)

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	0.088 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.34	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.07 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.24	30932474
DeepCCS	[M-H]-	236.415	30932474
DeepCCS	[M-2H]-	269.656	30932474
DeepCCS	[M+Na]+	243.846	30932474
AllCCS	[M+H]+	219.0	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	219.8	32859911
AllCCS	[M-H]-	225.5	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',5'-Diiodo-L-thyronine-beta-D-glucuronoside	N[C@H](CC1=CC=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(O)=O)C(I)=C2)C=C1)C(O)=O	4878.7	Standard polar	33892256
3',5'-Diiodo-L-thyronine-beta-D-glucuronoside	N[C@H](CC1=CC=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(O)=O)C(I)=C2)C=C1)C(O)=O	4280.8	Standard non polar	33892256
3',5'-Diiodo-L-thyronine-beta-D-glucuronoside	N[C@H](CC1=CC=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(O)=O)C(I)=C2)C=C1)C(O)=O	4831.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-8200059000-65758bfcd438d0a0d37d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside GC-MS (TBDMS_1_2) - 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 - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside 10V, Positive-QTOF	splash10-057i-0000359100-3623b06d3971f43b9f48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside 20V, Positive-QTOF	splash10-004i-0100953000-a3a819509153641e1316	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside 40V, Positive-QTOF	splash10-004i-0301920000-2aec6a5297065e6df8d6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside 10V, Negative-QTOF	splash10-0592-1200049000-f2fc32815e6a28fd852f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside 20V, Negative-QTOF	splash10-05fr-2300195000-b5e69ae16f082ae76634	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Diiodo-L-thyronine-beta-D-glucuronoside 40V, Negative-QTOF	splash10-05fr-7505390000-9ddfb7a09d44d097f9f4	2017-10-06	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

Not Available

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

131769826

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',5'-Diiodo-L-thyronine-beta-D-glucuronoside (HMDB0060110)

MOL for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

3D MOL for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

3D SDF for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

3D-SDF for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

PDB for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

3D PDB for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

SMILES for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

INCHI for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

Structure for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

3D Structure for HMDB0060110 (3',5'-Diiodo-L-thyronine-beta-D-glucuronoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra