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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:06 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249296

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol

Description

2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol, also known as bis(3,5-diterbutyl-4-hydroxyphenylether)propane, belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 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


  Mrv1652309112105482D          

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M  END

HMDB0249296
     RDKit          3D
2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol
 83 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112105482D          

 35 36  0  0  0  0            999 V2000
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    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
  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-28(2,3)22-16-20(17-23(26(22)32)29(4,5)6)34-14-13-15-35-21-18-24(30(7,8)9)27(33)25(19-21)31(10,11)12/h16-19,32-33H,13-15H2,1-12H3

> <INCHI_KEY>
JRWAECOISIRHOS-UHFFFAOYSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.20596865598734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
9.092678335666669

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.502239882436823

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.900179891108857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.526558438706795

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
146.5642

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249296
     RDKit          3D
2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol
 83 84  0  0  0  0  0  0  0  0999 V2000
   -5.2177   -0.9566    2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -1.4136    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -1.6131    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -2.7774    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.5173    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    0.0029   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    0.8357   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    1.3694   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    1.3302   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.8799   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.7629    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.4386   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.1904    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -1.0999    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -1.3951    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -2.7851    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -3.7841   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -2.9563   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1706    2.0968    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    2.0053    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1503    2.2286   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.2052    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.1527   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.6612   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    1.0052   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162    1.9219   -3.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6268   -0.2848   -2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    1.6913   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -0.1705   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8851   -0.6396    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490   -1.7111    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4020   -2.7486    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2817    1.9061   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    2.9635   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    1.3944    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.3256   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.2729    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -1.9228   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -4.7970    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -3.6867   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -3.6789    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -4.0412   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -2.6519   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.4482   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -3.3237    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -2.2172    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -3.9369    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    0.0275    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    2.8855    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    1.0576    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    2.0502    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.2407    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    3.5839   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    3.3239    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.3939   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.2545   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150    3.1872   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624    2.2066    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.8188   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    1.4698   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    2.8797   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493    2.1759   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695   -0.1361   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -1.1098   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3714   -0.5851   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7460    2.1418   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    0.9481   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181    2.5063   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584   -1.2316    1.0244 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
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 15 20  2  0
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 27 13  1  0
  1 36  1  0
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 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.541  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.461  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.438  -5.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.898  -8.264   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.566  -8.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.106  -5.596   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.208  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.128  -2.310   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   24                                                            
CONECT   32   23   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0249296
HETATM    1  C1  UNL     1      -5.218  -0.957   2.754  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.447  -1.414   1.565  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.001  -1.613   2.016  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.999  -2.777   1.139  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.531  -0.517   0.409  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.332   0.003  -0.098  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.296   0.836  -1.191  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.168   1.369  -1.721  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.841   1.330  -1.438  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.364   1.880  -0.140  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.139   1.763   0.021  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.580   0.439  -0.036  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.940   0.190   0.099  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.424  -1.100   0.048  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.763  -1.395   0.177  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.289  -2.785   0.122  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.192  -3.784  -0.086  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.289  -2.956  -1.002  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.960  -3.077   1.439  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.652  -0.342   0.365  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.986  -0.658   0.490  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.232   0.964   0.425  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.171   2.097   0.638  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.921   2.005   1.942  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.369   3.402   0.670  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.150   2.229  -0.507  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.866   1.205   0.288  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.531   1.153  -1.795  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.713   0.661  -1.324  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.978   1.005  -1.968  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.816   1.922  -3.156  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.627  -0.285  -2.424  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.952   1.691  -1.032  1.00  0.00           C  
HETATM   34  C31 UNL     1      -5.691  -0.170  -0.222  1.00  0.00           C  
HETATM   35  O4  UNL     1      -6.885  -0.640   0.225  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.949  -1.711   3.139  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.520  -0.794   3.598  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.700   0.045   2.601  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.077  -2.353   2.868  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.361  -2.079   1.278  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.618  -0.651   2.349  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.167  -3.522   1.101  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.803  -3.131   1.810  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.402  -2.749   0.109  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.388  -0.268   0.376  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.415   0.289  -1.533  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.282   1.906  -2.239  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.656   2.964  -0.091  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.858   1.394   0.705  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.648   2.326  -0.806  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.436   2.273   0.962  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.738  -1.923  -0.098  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.647  -4.797   0.027  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.702  -3.687  -1.084  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.466  -3.679   0.746  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.315  -4.041  -1.240  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.291  -2.652  -0.694  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.903  -2.448  -1.907  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.036  -3.324   1.297  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.851  -2.217   2.160  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.483  -3.937   1.951  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.700   0.028   0.622  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.664   2.886   2.571  1.00  0.00           H  
HETATM   64  H29 UNL     1       6.601   1.058   2.453  1.00  0.00           H  
HETATM   65  H30 UNL     1       8.030   2.050   1.815  1.00  0.00           H  
HETATM   66  H31 UNL     1       6.076   4.241   0.911  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.821   3.584  -0.253  1.00  0.00           H  
HETATM   68  H33 UNL     1       4.658   3.324   1.510  1.00  0.00           H  
HETATM   69  H34 UNL     1       7.082   1.394  -1.236  1.00  0.00           H  
HETATM   70  H35 UNL     1       8.179   2.254  -0.099  1.00  0.00           H  
HETATM   71  H36 UNL     1       7.015   3.187  -1.035  1.00  0.00           H  
HETATM   72  H37 UNL     1       3.462   2.207   0.325  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.475   1.819  -2.667  1.00  0.00           H  
HETATM   74  H39 UNL     1      -6.301   1.470  -4.001  1.00  0.00           H  
HETATM   75  H40 UNL     1      -6.351   2.880  -2.870  1.00  0.00           H  
HETATM   76  H41 UNL     1      -7.849   2.176  -3.505  1.00  0.00           H  
HETATM   77  H42 UNL     1      -8.169  -0.136  -3.395  1.00  0.00           H  
HETATM   78  H43 UNL     1      -6.888  -1.110  -2.507  1.00  0.00           H  
HETATM   79  H44 UNL     1      -8.371  -0.585  -1.659  1.00  0.00           H  
HETATM   80  H45 UNL     1      -8.746   2.142  -1.689  1.00  0.00           H  
HETATM   81  H46 UNL     1      -8.517   0.948  -0.403  1.00  0.00           H  
HETATM   82  H47 UNL     1      -7.518   2.506  -0.456  1.00  0.00           H  
HETATM   83  H48 UNL     1      -6.958  -1.232   1.024  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    5
CONECT    3   39   40   41
CONECT    4   42   43   44
CONECT    5    6    6   34
CONECT    6    7   45
CONECT    7    8   28   28
CONECT    8    9
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13
CONECT   13   14   14   27
CONECT   14   15   52
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   17   53   54   55
CONECT   18   56   57   58
CONECT   19   59   60   61
CONECT   20   21   22
CONECT   21   62
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   24   63   64   65
CONECT   25   66   67   68
CONECT   26   69   70   71
CONECT   27   72
CONECT   28   29   73
CONECT   29   30   34   34
CONECT   30   31   32   33
CONECT   31   74   75   76
CONECT   32   77   78   79
CONECT   33   80   81   82
CONECT   34   35
CONECT   35   83
END

HMDB0249296
     RDKit          3D
2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol
 83 84  0  0  0  0  0  0  0  0999 V2000
   -5.2177   -0.9566    2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -1.4136    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -1.6131    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -2.7774    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.5173    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    0.0029   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    0.8357   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    1.3694   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    1.3302   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.8799   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.7629    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.4386   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.1904    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -1.0999    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -1.3951    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -2.7851    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -3.7841   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -2.9563   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -3.0771    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -0.3416    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -0.6575    0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    0.9643    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    2.0968    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    2.0053    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    3.4020    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503    2.2286   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.2052    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.1527   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.6612   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    1.0052   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162    1.9219   -3.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6268   -0.2848   -2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    1.6913   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -0.1705   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8851   -0.6396    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490   -1.7111    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   -0.7938    3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    0.0454    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -2.3526    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -2.0787    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.6510    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -3.5218    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -3.1307    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -2.7486    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -0.2680    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    0.2887   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.9061   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    2.9635   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    1.3944    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.3256   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.2729    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -1.9228   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -4.7970    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -3.6867   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -3.6789    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -4.0412   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -2.6519   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.4482   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -3.3237    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -2.2172    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -3.9369    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    0.0275    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    2.8855    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    1.0576    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    2.0502    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.2407    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    3.5839   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    3.3239    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.3939   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.2545   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150    3.1872   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624    2.2066    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.8188   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    1.4698   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    2.8797   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493    2.1759   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695   -0.1361   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -1.1098   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3714   -0.5851   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7460    2.1418   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    0.9481   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181    2.5063   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584   -1.2316    1.0244 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
  7 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 29 34  2  0
 34 35  1  0
 34  5  1  0
 27 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(3,5-diterbutyl-4-hydroxyphenylether)propane	HMDB

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Weight

484.721

Monoisotopic Molecular Weight

484.355260026

IUPAC Name

2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol

Traditional Name

2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C31H48O4/c1-28(2,3)22-16-20(17-23(26(22)32)29(4,5)6)34-14-13-15-35-21-18-24(30(7,8)9)27(33)25(19-21)31(10,11)12/h16-19,32-33H,13-15H2,1-12H3

InChI Key

JRWAECOISIRHOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

4-alkoxyphenol
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
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	7.96	ALOGPS
logP	9.09	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.56 m³·mol⁻¹	ChemAxon
Polarizability	59.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.187	30932474
DeepCCS	[M-H]-	221.792	30932474
DeepCCS	[M-2H]-	254.675	30932474
DeepCCS	[M+Na]+	230.1	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	224.2	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	34.1423 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4504.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1067.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	399.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	541.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	543.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1728.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1633.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2506.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1179.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2746.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	955.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	713.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	559.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	527.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol	CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3442.6	Standard polar	33892256
2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol	CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3077.5	Standard non polar	33892256
2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol	CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3151.1	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 - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0600-0090400000-e1928463d22e464f5e25	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 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 - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 10V, Positive-QTOF	splash10-000i-0000900000-80d4dde5852ff3fda19b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 20V, Positive-QTOF	splash10-05i9-6015900000-7f30abfac0d2fe867313	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 40V, Positive-QTOF	splash10-0axr-6219000000-185eb0f309fb526bf12a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 10V, Negative-QTOF	splash10-001i-0000900000-00e3c5ea66f1dd5bb8ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 20V, Negative-QTOF	splash10-001i-0011900000-ac65cacb76b5b85b08f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 40V, Negative-QTOF	splash10-00si-0296400000-aa7c3e674319a3c7a34b	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

117103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132642

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 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol (HMDB0249296)

MOL for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

3D MOL for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

3D SDF for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

3D-SDF for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

PDB for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

3D PDB for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

SMILES for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

INCHI for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

Structure for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

3D Structure for HMDB0249296 (2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra