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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:06:04 UTC

Update Date

2021-09-26 22:54:54 UTC

HMDB ID

HMDB0246061

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dimethyl-3'-isopropyl-L-thyronine

Description

3,5-Dimethyl-3'-isopropyl-L-thyronine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 3,5-Dimethyl-3'-isopropyl-L-thyronine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethyl-3'-isopropyl-l-thyronine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethyl-3'-isopropyl-L-thyronine 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

HMDB0246061
     RDKit          3D
3,5-Dimethyl-3'-isopropyl-L-thyronine
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6293   -1.4871    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.2629    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.2532    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.0349   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -1.1389   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.0375   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.9609   -1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.6847    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.0773    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.0342    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.8138   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.8175   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.5614   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.0427   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.0942   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.2259    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.9089    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    1.7589    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.4917    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    2.3008    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.3547    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.2085   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757   -0.9682    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    1.5159   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.4935   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.8195    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5686    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -2.2899    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.4153    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -1.7623   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -1.8432    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -0.4347   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    0.5581   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    1.6904   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    2.7062    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.6327   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -1.3368   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.4488   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -0.5729   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.0776    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    2.6569    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    3.1695    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.1567   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -1.3448   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.7680    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8667   -0.6376    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    2.3011   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.4356   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147    1.7929    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.3940   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  2  0
 14  2  1  0
 25 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
M  END

  Mrv1652309112101062D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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   -1.2375    0.0000 O   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
   -3.5724   -2.8875    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
    0.7145   -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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246061

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C=CC(OC2=C(C)C=C(CC(N)C(O)=O)C=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)

> <INCHI_KEY>
QHHWMOKQVCJRPS-UHFFFAOYSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.423

> <EXACT_MASS>
343.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87340223760326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}propanoic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
2.2836093829055155

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.265722216134376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8997277412409561

> <JCHEM_PKA_STRONGEST_BASIC>
9.394177431542081

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
97.6112

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246061
     RDKit          3D
3,5-Dimethyl-3'-isopropyl-L-thyronine
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6293   -1.4871    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.2629    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.2532    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.0349   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -1.1389   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.0375   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.9609   -1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.6847    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.0773    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.0342    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.8138   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.8175   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.5614   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.0427   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.0942   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.2259    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.9089    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    1.7589    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.4917    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    2.3008    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.3547    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.2085   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757   -0.9682    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    1.5159   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.4935   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.8195    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5686    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -2.2899    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.4153    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -1.7623   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -1.8432    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -0.4347   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    0.5581   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    1.6904   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    2.7062    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.6327   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -1.3368   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.4488   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -0.5729   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.0776    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    2.6569    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    3.1695    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.1567   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -1.3448   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.7680    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8667   -0.6376    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    2.3011   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.4356   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147    1.7929    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.3940   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  2  0
 14  2  1  0
 25 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0246061
HETATM    1  C1  UNL     1       0.629  -1.487   2.043  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.343  -1.263   0.788  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.738  -1.253   0.777  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.482  -1.035  -0.388  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.935  -1.139  -0.432  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.814   0.037  -0.369  1.00  0.00           C  
HETATM    7  N1  UNL     1       5.657   0.961  -1.424  1.00  0.00           N  
HETATM    8  C7  UNL     1       5.987   0.685   0.946  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.820   0.077   2.047  1.00  0.00           O  
HETATM   10  O2  UNL     1       6.350   2.034   1.001  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.765  -0.814  -1.549  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.370  -0.818  -1.545  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.768  -0.561  -2.903  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.643  -1.043  -0.409  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.686  -1.094  -0.346  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.633  -0.226   0.118  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.363   0.909   0.832  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.353   1.759   1.260  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.676   1.492   0.978  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.701   2.301   1.403  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.009   0.355   0.257  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.372   0.208  -0.208  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.176  -0.968   0.219  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.041   1.516  -0.503  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.996  -0.493  -0.163  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.428  -1.819   1.862  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.630  -0.569   2.673  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.124  -2.290   2.615  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.268  -1.415   1.677  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.186  -1.762  -1.382  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.238  -1.843   0.416  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.896  -0.435  -0.516  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.763   0.558  -2.358  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.958   1.690  -1.368  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.164   2.706   0.282  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.314  -0.633  -2.469  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.107  -1.337  -3.637  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.116   0.449  -3.197  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.316  -0.573  -2.842  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.312   1.078   1.047  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.098   2.657   1.859  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.608   3.170   1.933  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.168  -0.157  -1.392  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.815  -1.345  -0.583  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.522  -1.768   0.569  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.867  -0.638   1.067  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.292   2.301  -0.720  1.00  0.00           H  
HETATM   48  H23 UNL     1      -6.680   1.436  -1.446  1.00  0.00           H  
HETATM   49  H24 UNL     1      -6.715   1.793   0.318  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.243  -1.394  -0.744  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   14
CONECT    3    4   29
CONECT    4    5   11   11
CONECT    5    6   30   31
CONECT    6    7    8   32
CONECT    7   33   34
CONECT    8    9    9   10
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   14   14
CONECT   13   37   38   39
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   25
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   25   25
CONECT   22   23   24   43
CONECT   23   44   45   46
CONECT   24   47   48   49
CONECT   25   50
END

HMDB0246061
     RDKit          3D
3,5-Dimethyl-3'-isopropyl-L-thyronine
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6293   -1.4871    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.2629    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.2532    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.0349   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -1.1389   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.0375   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.9609   -1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.6847    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.0773    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.0342    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.8138   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.8175   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.5614   -2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.0427   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.0942   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.2259    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.9089    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    1.7589    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.4917    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    2.3008    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.3547    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.2085   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757   -0.9682    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    1.5159   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.4935   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.8195    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5686    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -2.2899    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.4153    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -1.7623   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -1.8432    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -0.4347   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    0.5581   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    1.6904   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    2.7062    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.6327   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -1.3368   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.4488   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -0.5729   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.0776    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    2.6569    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    3.1695    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.1567   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -1.3448   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.7680    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8667   -0.6376    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    2.3011   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.4356   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147    1.7929    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.3940   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  2  0
 14  2  1  0
 25 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₄

Average Molecular Weight

343.423

Monoisotopic Molecular Weight

343.178358289

IUPAC Name

2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}propanoic acid

Traditional Name

2-amino-3-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C=CC(OC2=C(C)C=C(CC(N)C(O)=O)C=C2C)=C1

InChI Identifier

InChI=1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)

InChI Key

QHHWMOKQVCJRPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Cumene
Phenylpropane
M-xylene
Xylene
Phenoxy compound
Phenol ether
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Amino acid
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Primary amine
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	0.79	ALOGPS
logP	2.28	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.61 m³·mol⁻¹	ChemAxon
Polarizability	37.87 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]+	190.127	30932474
DeepCCS	[M-H]-	187.444	30932474
DeepCCS	[M-2H]-	222.271	30932474
DeepCCS	[M+Na]+	198.561	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dimethyl-3'-isopropyl-L-thyronine	CC(C)C1=C(O)C=CC(OC2=C(C)C=C(CC(N)C(O)=O)C=C2C)=C1	4130.2	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine	CC(C)C1=C(O)C=CC(OC2=C(C)C=C(CC(N)C(O)=O)C=C2C)=C1	2940.1	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine	CC(C)C1=C(O)C=CC(OC2=C(C)C=C(CC(N)C(O)=O)C=C2C)=C1	2913.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #1	CC1=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	2827.7	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #1	CC1=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	2779.0	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #1	CC1=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	3244.5	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #2	CC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	2998.2	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #2	CC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	2880.8	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #2	CC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	3426.1	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #3	CC1=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O)C(C(C)C)=C1	2982.1	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #3	CC1=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O)C(C(C)C)=C1	2893.8	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TMS,isomer #3	CC1=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O)C(C(C)C)=C1	3385.4	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,4TMS,isomer #1	CC1=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	3030.4	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,4TMS,isomer #1	CC1=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	2904.5	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,4TMS,isomer #1	CC1=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C)C(C(C)C)=C1	3160.5	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #1	CC1=CC(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3518.5	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #1	CC1=CC(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3337.0	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #1	CC1=CC(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3518.1	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #2	CC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3717.5	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #2	CC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3378.9	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #2	CC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3607.0	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #3	CC1=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O)C(C(C)C)=C1	3692.6	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #3	CC1=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O)C(C(C)C)=C1	3400.1	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,3TBDMS,isomer #3	CC1=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O)C(C(C)C)=C1	3569.3	Standard polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,4TBDMS,isomer #1	CC1=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3933.8	Semi standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,4TBDMS,isomer #1	CC1=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3574.9	Standard non polar	33892256
3,5-Dimethyl-3'-isopropyl-L-thyronine,4TBDMS,isomer #1	CC1=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(C)=C1OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C1	3468.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pw-2791000000-10dcefb4ceef4afa62d5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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-Dimethyl-3'-isopropyl-L-thyronine 10V, Positive-QTOF	splash10-0006-1289000000-1702af77b61bea1e24bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine 20V, Positive-QTOF	splash10-00kr-0971000000-6490570ffd1e42e7ad60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine 40V, Positive-QTOF	splash10-066s-0920000000-843a53e27def462de06e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine 10V, Negative-QTOF	splash10-0006-0009000000-c7d8b8e43547228eafca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine 20V, Negative-QTOF	splash10-000y-1496000000-41e43d58bd258eb93654	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-3'-isopropyl-L-thyronine 40V, Negative-QTOF	splash10-0fsr-0930000000-6c34981d3e8050d4f44f	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

8535529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10360080

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 3,5-Dimethyl-3'-isopropyl-L-thyronine (HMDB0246061)

MOL for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

3D MOL for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

3D SDF for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

3D-SDF for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

PDB for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

3D PDB for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

SMILES for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

INCHI for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

Structure for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

3D Structure for HMDB0246061 (3,5-Dimethyl-3'-isopropyl-L-thyronine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra