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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:28:49 UTC

Update Date

2021-09-26 23:07:04 UTC

HMDB ID

HMDB0253678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopropyl-diiodothyronine

Description

Isopropyl-diiodothyronine belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on Isopropyl-diiodothyronine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopropyl-diiodothyronine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopropyl-diiodothyronine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253678
     RDKit          3D
Isopropyl-diiodothyronine
 44 45  0  0  0  0  0  0  0  0999 V2000
    4.7059   -0.3348   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.1173    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.1431    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.1884    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.8759   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.9001    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.7188    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.7212    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.9519    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.0331    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.3248    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.8577   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    0.1621   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -1.0873   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605   -1.8002   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004   -1.6039    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.9078    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1346   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.1209   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -1.4896   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.6506   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -2.4820    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.3032    1.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.0897    3.0910 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.1725    2.5671 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.1347   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -1.4262   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.1222   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.9775    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    1.4629   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.9708    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    0.9729    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.6301   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.9098   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.3731    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.3923    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.8260   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.5799   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092   -1.6887   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -2.5832    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -1.3231    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.4930   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.5438   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.2355    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 19  6  1  0
 17 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
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 13 38  1  0
 15 39  1  0
 16 40  1  0
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 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END

  Mrv1652309112114292D          

 25 26  0  0  0  0            999 V2000
    3.3566   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    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
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4289    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253678

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)(N(I)I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19I2NO4/c1-12(2)18(17(23)24,21(19)20)11-13-3-7-15(8-4-13)25-16-9-5-14(22)6-10-16/h3-10,12,22H,11H2,1-2H3,(H,23,24)

> <INCHI_KEY>
GJNQSKLKJVPWIR-UHFFFAOYSA-N

> <FORMULA>
C18H19I2NO4

> <MOLECULAR_WEIGHT>
567.162

> <EXACT_MASS>
566.94035

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
42.509459171217685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(diiodoamino)-2-{[4-(4-hydroxyphenoxy)phenyl]methyl}-3-methylbutanoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.779497905000001

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.696096932357142

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.063929237103394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0648429984934373

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
112.5073

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(diiodoamino)-2-{[4-(4-hydroxyphenoxy)phenyl]methyl}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253678
     RDKit          3D
Isopropyl-diiodothyronine
 44 45  0  0  0  0  0  0  0  0999 V2000
    4.7059   -0.3348   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.1173    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.1431    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.1884    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.8759   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.9001    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.7188    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.7212    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.9519    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.0331    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.3248    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.8577   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    0.1621   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -1.0873   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605   -1.8002   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004   -1.6039    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.9078    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1346   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.1209   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -1.4896   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.6506   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -2.4820    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.3032    1.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.0897    3.0910 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.1725    2.5671 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.1347   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -1.4262   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.1222   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.9775    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    1.4629   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.9708    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    0.9729    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.6301   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.9098   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.3731    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.3923    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.8260   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.5799   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092   -1.6887   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -2.5832    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -1.3231    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.4930   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.5438   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.2355    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 19  6  1  0
 17 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.266  -2.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       4.565   1.334   0.000  0.00  0.00           N+0
HETATM   24  I   UNK     0       5.335   2.667   0.000  0.00  0.00           I+0
HETATM   25  I   UNK     0       3.025   1.334   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20   23                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0253678
HETATM    1  C1  UNL     1       4.706  -0.335  -1.435  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.504  -0.117   0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.208   1.143   0.429  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.054  -0.188   0.477  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.253   0.876  -0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.806   0.900   0.168  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.368   1.719   1.185  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.979   1.721   1.504  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.927   0.952   0.867  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.253   1.033   1.269  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.278   0.325   0.719  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.987   0.858  -0.361  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.026   0.162  -0.933  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.403  -1.087  -0.460  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.461  -1.800  -1.040  1.00  0.00           O  
HETATM   16  C14 UNL     1      -5.700  -1.604   0.602  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.674  -0.908   1.161  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.488   0.135  -0.149  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.128   0.121  -0.483  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.569  -1.490  -0.159  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.603  -1.651  -1.407  1.00  0.00           O  
HETATM   22  O4  UNL     1       2.096  -2.482   0.653  1.00  0.00           O  
HETATM   23  N1  UNL     1       2.885  -0.303   1.865  1.00  0.00           N  
HETATM   24  I1  UNL     1       3.708   1.090   3.091  1.00  0.00           I  
HETATM   25  I2  UNL     1       1.179  -1.173   2.567  1.00  0.00           I  
HETATM   26  H1  UNL     1       5.703   0.135  -1.715  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.887  -1.426  -1.667  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.953   0.122  -2.088  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.051  -0.977   0.535  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.953   1.463  -0.350  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.521   1.971   0.620  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.824   0.973   1.329  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.231   0.630  -1.314  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.637   1.910  -0.060  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.064   2.373   1.738  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.285   2.392   2.325  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.700   1.826  -0.732  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.572   0.580  -1.769  1.00  0.00           H  
HETATM   39  H14 UNL     1      -8.409  -1.689  -0.705  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.982  -2.583   0.987  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.114  -1.323   2.010  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.206  -0.493  -0.681  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.148  -0.544  -1.298  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.662  -3.236   1.040  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   20   23
CONECT    5    6   33   34
CONECT    6    7    7   19
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   18
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   16
CONECT   15   39
CONECT   16   17   17   40
CONECT   17   41
CONECT   18   19   19   42
CONECT   19   43
CONECT   20   21   21   22
CONECT   22   44
CONECT   23   24   25
END

HMDB0253678
     RDKit          3D
Isopropyl-diiodothyronine
 44 45  0  0  0  0  0  0  0  0999 V2000
    4.7059   -0.3348   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.1173    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.1431    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.1884    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.8759   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.9001    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    1.7188    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.7212    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.9519    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.0331    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.3248    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.8577   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    0.1621   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -1.0873   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605   -1.8002   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004   -1.6039    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.9078    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1346   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.1209   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -1.4896   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -1.6506   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -2.4820    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.3032    1.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.0897    3.0910 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.1725    2.5671 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.1347   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -1.4262   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.1222   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.9775    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    1.4629   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.9708    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    0.9729    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.6301   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.9098   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.3731    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.3923    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.8260   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.5799   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092   -1.6887   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -2.5832    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -1.3231    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.4930   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.5438   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.2355    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 19  6  1  0
 17 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Diiodoamino)-2-{[4-(4-hydroxyphenoxy)phenyl]methyl}-3-methylbutanoate	HMDB

Chemical Formula

C₁₈H₁₉I₂NO₄

Average Molecular Weight

567.162

Monoisotopic Molecular Weight

566.94035

IUPAC Name

2-(diiodoamino)-2-{[4-(4-hydroxyphenoxy)phenyl]methyl}-3-methylbutanoic acid

Traditional Name

2-(diiodoamino)-2-{[4-(4-hydroxyphenoxy)phenyl]methyl}-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)(N(I)I)C(O)=O

InChI Identifier

InChI=1S/C18H19I2NO4/c1-12(2)18(17(23)24,21(19)20)11-13-3-7-15(8-4-13)25-16-9-5-14(22)6-10-16/h3-10,12,22H,11H2,1-2H3,(H,23,24)

InChI Key

GJNQSKLKJVPWIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	5.35	ALOGPS
logP	4.78	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.51 m³·mol⁻¹	ChemAxon
Polarizability	42.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.124	30932474
DeepCCS	[M-H]-	193.765	30932474
DeepCCS	[M-2H]-	227.316	30932474
DeepCCS	[M+Na]+	202.544	30932474
AllCCS	[M+H]+	203.0	32859911
AllCCS	[M+H-H2O]+	201.2	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl-diiodothyronine	CC(C)C(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)(N(I)I)C(O)=O	4516.4	Standard polar	33892256
Isopropyl-diiodothyronine	CC(C)C(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)(N(I)I)C(O)=O	3085.0	Standard non polar	33892256
Isopropyl-diiodothyronine	CC(C)C(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)(N(I)I)C(O)=O	3494.3	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 - Isopropyl-diiodothyronine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl-diiodothyronine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl-diiodothyronine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl-diiodothyronine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl-diiodothyronine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl-diiodothyronine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Isopropyl-diiodothyronine 10V, Positive-QTOF	splash10-014i-0000090000-fdabd82b0c6314361604	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl-diiodothyronine 20V, Positive-QTOF	splash10-0v4i-0090070000-cce276bd1247d68c90e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl-diiodothyronine 40V, Positive-QTOF	splash10-0007-9830420000-558630e1c63f9ee9308a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl-diiodothyronine 10V, Negative-QTOF	splash10-01b9-0021090000-112505747befb21848e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl-diiodothyronine 20V, Negative-QTOF	splash10-0uk9-0396180000-95e39a590139d649f729	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl-diiodothyronine 40V, Negative-QTOF	splash10-0udl-1693110000-b2a3e8c852283afb3a42	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64884412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78177928

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isopropyl-diiodothyronine (HMDB0253678)

MOL for HMDB0253678 (Isopropyl-diiodothyronine)

3D MOL for HMDB0253678 (Isopropyl-diiodothyronine)

3D SDF for HMDB0253678 (Isopropyl-diiodothyronine)

3D-SDF for HMDB0253678 (Isopropyl-diiodothyronine)

PDB for HMDB0253678 (Isopropyl-diiodothyronine)

3D PDB for HMDB0253678 (Isopropyl-diiodothyronine)

SMILES for HMDB0253678 (Isopropyl-diiodothyronine)

INCHI for HMDB0253678 (Isopropyl-diiodothyronine)

Structure for HMDB0253678 (Isopropyl-diiodothyronine)

3D Structure for HMDB0253678 (Isopropyl-diiodothyronine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra