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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:24:37 UTC

Update Date

2021-09-26 23:02:56 UTC

HMDB ID

HMDB0251106

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid

Description

2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid, also known as DH 990, monosodium salt, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a small amount of articles have been published on 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 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

HMDB0251106
     RDKit          3D
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
    5.2396    1.2985    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.7544    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.9347   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.4830   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.9556   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -1.6172    0.0266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.0081    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.1243    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.6104    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.8297    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.9004    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.5390    2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    2.4200    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.0959    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.3588    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.2351   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.0362   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.3071   -2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4954   -1.6844   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.1518   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9138   -3.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.4418   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    0.8965    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.9058    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8804   -0.2785    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    1.4520    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7158    0.7435   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8869   -1.5800   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.6836    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4471   -2.9742   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -2.5668   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  9 14  2  0
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 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 21  7  1  0
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  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 11 36  1  0
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 13 42  1  0
 13 43  1  0
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 20 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
M  END

  Mrv1652309112110242D          

 24 24  0  0  0  0            999 V2000
   -1.4289   -3.3000    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
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 C   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
  3  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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251106

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3S/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7/h11-12,16,21H,8-10H2,1-7H3,(H,22,23)

> <INCHI_KEY>
CQGSORMFKDTILR-UHFFFAOYSA-N

> <FORMULA>
C20H32O3S

> <MOLECULAR_WEIGHT>
352.53

> <EXACT_MASS>
352.207216064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25195563930485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]hexanoic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.535083556666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.654255867842052

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.51061249784154

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083076989170391

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5817

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251106
     RDKit          3D
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
    5.2396    1.2985    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.7544    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.9347   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.4830   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.9556   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -1.6172    0.0266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.0081    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.1243    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.6104    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.8297    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.9004    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.5390    2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    2.4200    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.0959    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.3588    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8152   -2.0362   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.3071   -2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -2.5746   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -3.2681   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.6844   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.1518   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9138   -3.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.4418   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    0.8965    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.9058    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8804   -0.2785    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    1.4520    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6640   -1.3496   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -3.7026   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.2060    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.3724   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -3.8972   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -3.9324   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.9742   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -2.5668   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.5748   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 21  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  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      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   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  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.566  -8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.106  -5.596   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.208  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.128  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   13                                                            
CONECT   21   12   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0251106
HETATM    1  C1  UNL     1       5.240   1.298   1.787  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.010   0.754   1.016  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.327   0.935  -0.417  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.345   0.483  -1.425  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.994  -0.956  -1.448  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.216  -1.617   0.027  1.00  0.00           S  
HETATM    7  C6  UNL     1       0.551  -1.008   0.145  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.242   0.124   0.845  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.043   0.610   0.937  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.369   1.830   1.692  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.990   2.900   0.828  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.237   1.539   2.911  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.068   2.420   2.240  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.047  -0.096   0.283  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.350   0.359   0.349  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.795  -1.235  -0.431  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.815  -2.036  -1.143  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.559  -1.307  -2.196  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.777  -2.575  -0.103  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.156  -3.268  -1.790  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.495  -1.684  -0.496  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.066  -1.152  -2.620  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.310  -1.914  -3.578  1.00  0.00           O  
HETATM   24  O3  UNL     1       0.882  -0.442  -2.621  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.159   0.896   1.345  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.163   0.906   2.826  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.201   2.395   1.846  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.880  -0.278   1.369  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.195   1.452   1.372  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.292   0.391  -0.608  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.542   2.030  -0.565  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.716   0.743  -2.462  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.388   1.082  -1.353  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.887  -1.580  -1.709  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.023   0.684   1.369  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.921   3.855   1.391  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.065   2.701   0.650  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.405   2.951  -0.109  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.741   0.820   3.558  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.232   1.234   2.548  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.375   2.500   3.449  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.364   3.406   2.691  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.620   2.683   1.406  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.398   1.751   2.992  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.077  -0.134  -0.118  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.347  -1.777  -3.177  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.193  -0.247  -2.333  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.664  -1.350  -2.091  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.725  -3.703  -0.036  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.570  -2.206   0.923  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.833  -2.372  -0.356  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.952  -3.897  -2.277  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.699  -3.932  -1.036  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.447  -2.974  -2.579  1.00  0.00           H  
HETATM   55  H31 UNL     1      -0.200  -2.567  -1.032  1.00  0.00           H  
HETATM   56  H32 UNL     1       0.863   0.575  -2.684  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   22   34
CONECT    6    7
CONECT    7    8    8   21
CONECT    8    9   35
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   11   36   37   38
CONECT   12   39   40   41
CONECT   13   42   43   44
CONECT   14   15   16
CONECT   15   45
CONECT   16   17   21   21
CONECT   17   18   19   20
CONECT   18   46   47   48
CONECT   19   49   50   51
CONECT   20   52   53   54
CONECT   21   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0251106
     RDKit          3D
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
    5.2396    1.2985    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.7544    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.9347   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.4830   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.9556   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -1.6172    0.0266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.0081    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.1243    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.6104    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.8297    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.9004    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.5390    2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    2.4200    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.0959    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.3588    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.2351   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.0362   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.3071   -2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -2.5746   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -3.2681   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.6844   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.1518   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9138   -3.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.4418   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590    0.8965    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.9058    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    2.3948    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -0.2785    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    1.4520    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    0.3911   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    2.0301   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    0.7435   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.0815   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.5800   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.6836    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    3.8547    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    2.7014    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    2.9508   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.8199    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    1.2342    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    2.4998    3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    3.4060    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    2.6828    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.7513    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.1340   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.7772   -3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.2472   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -1.3496   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -3.7026   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.2060    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.3724   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -3.8972   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -3.9324   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.9742   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -2.5668   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.5748   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 21  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoate	Generator
2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)hexanoic acid	HMDB
DH 990, (+)-Isomer	HMDB
DH 990, (+-)-Isomer	HMDB
DH 990, (-)-Isomer	HMDB
DH 990, Monosodium salt	HMDB

Chemical Formula

C₂₀H₃₂O₃S

Average Molecular Weight

352.53

Monoisotopic Molecular Weight

352.207216064

IUPAC Name

2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]hexanoic acid

Traditional Name

2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C(O)=O

InChI Identifier

InChI=1S/C20H32O3S/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7/h11-12,16,21H,8-10H2,1-7H3,(H,22,23)

InChI Key

CQGSORMFKDTILR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Thiophenol ether
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Phenol
Thia fatty acid
Alkylarylthioether
Fatty acid
Fatty acyl
Thioether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Sulfenyl compound
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Organosulfur 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	6.1	ALOGPS
logP	6.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.58 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	1	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]+	195.156	30932474
DeepCCS	[M-H]-	192.798	30932474
DeepCCS	[M-2H]-	226.883	30932474
DeepCCS	[M+Na]+	202.196	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid	CCCCC(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C(O)=O	3071.1	Standard polar	33892256
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid	CCCCC(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C(O)=O	2493.3	Standard non polar	33892256
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid	CCCCC(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C(O)=O	2425.5	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 - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9065000000-40f6fac3f7cd388ba125	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid GC-MS (TBDMS_2_1) - 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 - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 10V, Positive-QTOF	splash10-0udi-0149000000-5ecc6bde6174e8b326bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 20V, Positive-QTOF	splash10-0pb9-3795000000-340aa721351fbe9e3021	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 40V, Positive-QTOF	splash10-052b-9870000000-87a7150294b0df03927d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 10V, Negative-QTOF	splash10-0udi-0029000000-6fda7071bacc948d81d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 20V, Negative-QTOF	splash10-0f79-2197000000-8db0d4ac15d637bb4e98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid 40V, Negative-QTOF	splash10-00du-1091000000-b909a6f1ce78f48e238c	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

37289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40826

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 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid (HMDB0251106)

MOL for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D MOL for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D SDF for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D-SDF for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

PDB for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D PDB for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

SMILES for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

INCHI for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

Structure for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D Structure for HMDB0251106 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra