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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:32:46 UTC

Update Date

2021-09-26 22:53:57 UTC

HMDB ID

HMDB0245480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,6-Tri-tert-butylphenol

Description

2,4,6-Tri-tert-butylphenol, also known as anginin or colesterinex, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2,4,6-Tri-tert-butylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6-tri-tert-butylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6-Tri-tert-butylphenol 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

HMDB0245480
     RDKit          3D
2,4,6-Tri-tert-butylphenol
 49 49  0  0  0  0  0  0  0  0999 V2000
    3.2036   -0.6643   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -1.0652   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.1699    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.4496    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.6437   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.4899    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.0024    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -1.9469    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -3.3651    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.7932   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.7448    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.3859    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8664    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    1.2634    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    2.7275   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.2381   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    3.3460    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    3.3369   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    0.7082   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.6361   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.4006   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    0.3406   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.5551    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.3958    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.7754    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -3.0240   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -3.0634    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.5379    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -2.5388    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -4.1075    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.5409    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -3.5613   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.7952   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.0594   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.5635   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.7086    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.5340    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.9756    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.8322    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.7560   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    4.3228   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    3.3139   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    3.9632    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    2.5952    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    4.0384    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.4606   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    3.1954    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    3.1152   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.4002   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  6  7  1  0
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 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

  Mrv1533004151517462D          

 19 19  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 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
M  END
> <DATABASE_ID>
HMDB0245480

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

> <INCHI_KEY>
PFEFOYRSMXVNEL-UHFFFAOYSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.437

> <EXACT_MASS>
262.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.058007598406675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-tri-tert-butylphenol

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
6.304849306333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.491851744424741

> <JCHEM_PKA_STRONGEST_BASIC>
-4.569664519634988

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
84.0366

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tri(tert-butyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245480
     RDKit          3D
2,4,6-Tri-tert-butylphenol
 49 49  0  0  0  0  0  0  0  0999 V2000
    3.2036   -0.6643   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -1.0652   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.1699    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.4496    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.6437   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.4899    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.0024    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -1.9469    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -3.3651    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.7932   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.7448    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.3859    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8664    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    1.2634    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    2.7275   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.2381   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    3.3460    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    3.3369   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    0.7082   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.6361   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.4006   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    0.3406   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.5551    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.3958    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.7754    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -3.0240   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -3.0634    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.5379    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -2.5388    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -4.1075    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.5409    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -3.5613   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.7952   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.0594   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.5635   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.7086    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.5340    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.9756    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.8322    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.7560   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    4.3228   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    3.3139   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    3.9632    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    2.5952    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    4.0384    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.4606   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    3.1954    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    3.1152   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.4002   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  8 10  1  0
  8 11  1  0
  7 12  2  0
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 12 14  1  0
 14 15  1  0
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 15 18  1  0
 14 19  2  0
 19  5  1  0
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  6 29  1  0
  9 30  1  0
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 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.231  -2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771   0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    7   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0245480
HETATM    1  C1  UNL     1       3.204  -0.664  -1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.677  -1.065  -0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.416  -0.170   0.918  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.991  -2.450   0.201  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.273  -0.644  -0.035  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.185  -1.490   0.032  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.096  -1.002   0.085  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.226  -1.947   0.165  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.716  -3.365   0.164  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.174  -1.793  -1.014  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.961  -1.745   1.470  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.316   0.386   0.071  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.608   0.866   0.133  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.265   1.263   0.003  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.388   2.728  -0.094  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.079   3.238  -1.320  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.084   3.346   1.091  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.017   3.337  -0.144  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.014   0.708  -0.048  1.00  0.00           C  
HETATM   20  H1  UNL     1       2.386  -0.636  -2.198  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.945  -1.401  -1.811  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.681   0.341  -1.454  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.074   0.555   0.439  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.724   0.396   1.559  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.058  -0.775   1.594  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.237  -3.024  -0.729  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.248  -3.063   0.737  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.935  -2.538   0.823  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.421  -2.539   0.039  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.549  -4.107   0.170  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.047  -3.541   1.036  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.146  -3.561  -0.763  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.627  -2.795  -1.192  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.974  -1.059  -0.799  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.574  -1.563  -1.904  1.00  0.00           H  
HETATM   36  H17 UNL     1      -3.447  -2.709   1.763  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.208  -1.534   2.235  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.736  -0.976   1.357  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.806   1.832   0.185  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.986   2.756  -1.649  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.325   4.323  -1.101  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.316   3.314  -2.156  1.00  0.00           H  
HETATM   43  H24 UNL     1      -1.955   3.963   0.818  1.00  0.00           H  
HETATM   44  H25 UNL     1      -1.321   2.595   1.897  1.00  0.00           H  
HETATM   45  H26 UNL     1      -0.369   4.038   1.576  1.00  0.00           H  
HETATM   46  H27 UNL     1       0.831   4.461  -0.196  1.00  0.00           H  
HETATM   47  H28 UNL     1       1.583   3.195   0.773  1.00  0.00           H  
HETATM   48  H29 UNL     1       1.529   3.115  -1.085  1.00  0.00           H  
HETATM   49  H30 UNL     1       1.870   1.400  -0.100  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    5
CONECT    3   23   24   25
CONECT    4   26   27   28
CONECT    5    6    6   19
CONECT    6    7   29
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT    9   30   31   32
CONECT   10   33   34   35
CONECT   11   36   37   38
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   16   40   41   42
CONECT   17   43   44   45
CONECT   18   46   47   48
CONECT   19   49
END

HMDB0245480
     RDKit          3D
2,4,6-Tri-tert-butylphenol
 49 49  0  0  0  0  0  0  0  0999 V2000
    3.2036   -0.6643   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -1.0652   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.1699    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.4496    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.6437   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -1.4899    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.0024    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -1.9469    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -3.3651    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.7932   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.7448    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.3859    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8664    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    1.2634    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    2.7275   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    3.2381   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    3.3460    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    3.3369   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    0.7082   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.6361   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.4006   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    0.3406   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.5551    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.3958    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.7754    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -3.0240   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -3.0634    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.5379    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -2.5388    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -4.1075    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.5409    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -3.5613   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.7952   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.0594   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.5635   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.7086    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.5340    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.9756    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.8322    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.7560   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    4.3228   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    3.3139   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    3.9632    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    2.5952    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    4.0384    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.4606   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    3.1954    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    3.1152   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.4002   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Pyridinedimethanol-bis-(N-methylcarbamate)	HMDB
Anginin	HMDB
Angioxine	HMDB
Colesterinex	HMDB
Duaxol	HMDB
Duvaline	HMDB
Gasparol	HMDB
Lisator	HMDB
Movecil	HMDB
Parmidine	HMDB
Prodectin	HMDB
Pyricarbate	HMDB
Pyridinolcarbamate	HMDB
Sospitan	HMDB

Chemical Formula

C₁₈H₃₀O

Average Molecular Weight

262.437

Monoisotopic Molecular Weight

262.229665586

IUPAC Name

2,4,6-tri-tert-butylphenol

Traditional Name

2,4,6-tri(tert-butyl)phenol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

InChI Key

PFEFOYRSMXVNEL-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
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	6.28	ALOGPS
logP	6.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.04 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.254	30932474
DeepCCS	[M-H]-	171.896	30932474
DeepCCS	[M-2H]-	205.432	30932474
DeepCCS	[M+Na]+	180.659	30932474
AllCCS	[M+H]+	157.4	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	171.8	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Tri-tert-butylphenol	CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	2055.9	Standard polar	33892256
2,4,6-Tri-tert-butylphenol	CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	1775.0	Standard non polar	33892256
2,4,6-Tri-tert-butylphenol	CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	1630.9	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 - 2,4,6-Tri-tert-butylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-1290000000-8d2ed8018c2f00de1e71	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tri-tert-butylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tri-tert-butylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tri-tert-butylphenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-4290000000-1445312eb52552316f4f	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Positive-QTOF	splash10-03di-0090000000-8c44307942050a95488e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Positive-QTOF	splash10-03di-0090000000-9cca9abae12927c72597	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Positive-QTOF	splash10-02aj-1290000000-a4dfee219e5eb7a22688	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Negative-QTOF	splash10-03di-0090000000-5df85dd794045163d621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Negative-QTOF	splash10-03di-0090000000-df861c1bc5940c2a197e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Negative-QTOF	splash10-08fs-0190000000-aac36d20fc335e19adc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Positive-QTOF	splash10-03di-0090000000-31fed13347a8b6f45595	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Positive-QTOF	splash10-08fr-4190000000-ed9fb6ee19a7311302b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Positive-QTOF	splash10-0a4i-9820000000-b3c264aff6caa1955503	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Negative-QTOF	splash10-03di-0090000000-6f04bbd9628b85800fcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Negative-QTOF	splash10-03di-0090000000-6f04bbd9628b85800fcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Negative-QTOF	splash10-004j-0090000000-0aba7f47e07bfd70cbdf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

12368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2,4,6-Tri-tert-butylphenol

METLIN ID

Not Available

PubChem Compound

12902

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 2,4,6-Tri-tert-butylphenol (HMDB0245480)

MOL for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

3D MOL for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

3D SDF for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

3D-SDF for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

PDB for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

3D PDB for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

SMILES for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

INCHI for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

Structure for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

3D Structure for HMDB0245480 (2,4,6-Tri-tert-butylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra