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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:47:46 UTC

Update Date

2021-09-26 23:15:10 UTC

HMDB ID

HMDB0258355

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sobetirome

Description

Sobetirome, also known as GC-1, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Sobetirome. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sobetirome is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sobetirome 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

HMDB0258355
     RDKit          3D
Sobetirome
 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.6973   -1.7915    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -1.1035    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -0.3615    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    0.3201   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    1.0413   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    1.2079    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.8811    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    2.0628    2.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    2.3363    1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.2645   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.4611   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.4634   -2.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.1611   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.9191   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.3453    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -1.8085    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.2864    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.2633    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.2743    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.2175    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.3232   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.6943   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.9386   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.3226   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.1932    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.9053    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -2.8082    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -0.3509    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    1.8430    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    0.2412    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    2.5899    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.7949   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -1.4859   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.2864   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.1430   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -2.2209   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.9136    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.6046    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.6837    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.0605    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    2.2092    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.8395   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.5174   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.0897   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.8798   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    0.3359    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.4061   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.0623   -1.2212 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
  7  8  2  0
  7  9  1  0
  4 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 13  2  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
M  END

B72
  Mrv0541 02241213252D          

 24 25  0  0  0  0            999 V2000
    4.6381    1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 24  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 21  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258355

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
QNAZTOHXCZPOSA-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.603547090472446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.3536384933333325

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.621196467826103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9254518933845133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8847695171632

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.59709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxy-3-isopropylphenyl)methyl]-3,5-dimethylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258355
     RDKit          3D
Sobetirome
 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.6973   -1.7915    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -1.1035    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -0.3615    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    0.3201   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    1.0413   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    1.2079    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.8811    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    2.0628    2.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    2.3363    1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.2645   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.4611   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.4634   -2.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.1611   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.9191   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.3453    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -1.8085    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.2864    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.2633    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.2743    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.2175    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.3232   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.6943   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.9386   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.3226   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.1932    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.9053    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -2.8082    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -0.3509    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    1.8430    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    0.2412    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    2.5899    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.7949   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -1.4859   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.2864   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.1430   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -2.2209   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.9136    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.6046    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.6837    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.0605    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    2.2092    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.8395   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.5174   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.0897   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.8798   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    0.3359    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.4061   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.0623   -1.2212 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
  7  8  2  0
  7  9  1  0
  4 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 13  2  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: B72                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.658   3.256   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.324   4.026   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.324   5.566   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.991   3.256   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.657   4.026   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.323   3.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.989   4.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.656   3.256   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.678   4.026   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.656   1.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.989   0.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.323   1.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.989  -0.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.678   0.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.678  -0.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.012  -1.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.012  -2.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.345  -3.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.345  -5.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.679  -2.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.678  -3.674   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.678  -5.214   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.656  -2.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.656  -1.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   11    8   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   24   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   21   16   18                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0258355
HETATM    1  C1  UNL     1      -1.697  -1.792   1.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.987  -1.104   0.642  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.180  -0.361   0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.586   0.320  -0.508  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.752   1.041  -0.540  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.667   1.208   0.488  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.137   1.881   1.694  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.814   2.063   2.732  1.00  0.00           O  
HETATM    9  O3  UNL     1      -3.829   2.336   1.682  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.776   0.264  -1.613  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.587  -0.461  -1.601  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.785  -0.463  -2.853  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.174  -1.161  -0.461  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.066  -1.919  -0.438  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.204  -1.345   0.264  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.566  -1.808   1.505  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.633  -1.286   2.213  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.384  -0.263   1.682  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.473   0.274   2.398  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.041   0.218   0.439  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.854   1.323  -0.136  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.297   1.694  -1.518  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.292   0.939  -0.357  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.968  -0.323  -0.249  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.026  -1.193   2.577  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.634  -1.905   2.514  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.332  -2.808   1.700  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.807  -0.351   1.498  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.508   1.843   0.085  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.151   0.241   0.744  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.408   2.590   0.813  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.066   0.795  -2.511  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.480  -1.486  -3.138  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.022   0.286  -2.864  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.457  -0.143  -3.711  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.342  -2.221  -1.477  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.173  -2.914   0.057  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.032  -2.605   1.968  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.885  -1.684   3.195  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.740  -0.060   3.293  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.777   2.209   0.494  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.429   0.839  -2.203  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.951   2.517  -1.890  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.285   2.090  -1.467  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.883   1.880  -0.424  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.732   0.336   0.435  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.444   0.406  -1.320  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.712   0.062  -1.221  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   13
CONECT    3    4   28
CONECT    4    5   10   10
CONECT    5    6
CONECT    6    7   29   30
CONECT    7    8    8    9
CONECT    9   31
CONECT   10   11   32
CONECT   11   12   13   13
CONECT   12   33   34   35
CONECT   13   14
CONECT   14   15   36   37
CONECT   15   16   16   24
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   20
CONECT   19   40
CONECT   20   21   24   24
CONECT   21   22   23   41
CONECT   22   42   43   44
CONECT   23   45   46   47
CONECT   24   48
END

HMDB0258355
     RDKit          3D
Sobetirome
 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.6973   -1.7915    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -1.1035    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -0.3615    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    0.3201   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    1.0413   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    1.2079    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.8811    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    2.0628    2.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    2.3363    1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.2645   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.4611   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.4634   -2.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.1611   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.9191   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.3453    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -1.8085    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.2864    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.2633    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.2743    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.2175    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.3232   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.6943   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.9386   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.3226   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.1932    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.9053    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -2.8082    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -0.3509    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    1.8430    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    0.2412    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    2.5899    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.7949   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -1.4859   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.2864   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.1430   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -2.2209   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.9136    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.6046    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.6837    3.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.0605    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    2.2092    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.8395   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.5174   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.0897   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.8798   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    0.3359    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.4061   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.0623   -1.2212 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
  7  8  2  0
  7  9  1  0
  4 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 13  2  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GC-1	Kegg
{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetate	Generator
(3,5-Dimethyl-4-(4'-hydoxy-3'-isopropylbenzyl)phenoxy)acetic acid	MeSH
GC 1 Compound	MeSH
GC-1 Compound	MeSH
QRX-431	MeSH
GC-1 CPD	MeSH
QRX 431	MeSH
2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetate	Generator

Chemical Formula

C₂₀H₂₄O₄

Average Molecular Weight

328.4022

Monoisotopic Molecular Weight

328.167459256

IUPAC Name

2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid

Traditional Name

4-[(4-hydroxy-3-isopropylphenyl)methyl]-3,5-dimethylphenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1

InChI Identifier

InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

InChI Key

QNAZTOHXCZPOSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxyacetate
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Xylene
M-xylene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylmethane (CHEBI:79988 )

Ontology

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	4.23	ALOGPS
logP	5.35	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.6 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	185.64	30932474
DeepCCS	[M-H]-	183.089	30932474
DeepCCS	[M-2H]-	218.001	30932474
DeepCCS	[M+Na]+	194.291	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	182.6	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sobetirome	CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1	4201.1	Standard polar	33892256
Sobetirome	CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1	2669.3	Standard non polar	33892256
Sobetirome	CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1	2781.3	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 - Sobetirome GC-MS (Non-derivatized) - 70eV, Positive	splash10-029f-4394000000-dc7ce93107b69f7d5ac2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sobetirome GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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 - Sobetirome 10V, Positive-QTOF	splash10-004i-0219000000-80c66a2fa1ab604f68fe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sobetirome 20V, Positive-QTOF	splash10-01tm-1976000000-54f49cc160f511d372b2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sobetirome 40V, Positive-QTOF	splash10-000i-1950000000-109dcad6f5c267767418	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sobetirome 10V, Negative-QTOF	splash10-004i-0019000000-4269a9bfbc3fd21eaae8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sobetirome 20V, Negative-QTOF	splash10-004i-0089000000-0a61740d48d7db1af7dd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sobetirome 40V, Negative-QTOF	splash10-0gb9-1190000000-7fbd348cb85562ead83f	2017-07-26	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

DB07425

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8037944

KEGG Compound ID

C15618

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Sobetirome (HMDB0258355)

MOL for HMDB0258355 (Sobetirome)

3D MOL for HMDB0258355 (Sobetirome)

3D SDF for HMDB0258355 (Sobetirome)

3D-SDF for HMDB0258355 (Sobetirome)

PDB for HMDB0258355 (Sobetirome)

3D PDB for HMDB0258355 (Sobetirome)

SMILES for HMDB0258355 (Sobetirome)

INCHI for HMDB0258355 (Sobetirome)

Structure for HMDB0258355 (Sobetirome)

3D Structure for HMDB0258355 (Sobetirome)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra