Hmdb loader

Showing metabocard for 4-Tert-Amylphenol (HMDB0246582)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:35:56 UTC
Update Date2021-09-26 22:55:45 UTC
HMDB IDHMDB0246582
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Tert-Amylphenol
Description4-(2-methylbutan-2-yl)phenol, also known as 4-t-amylphenol or 4-tert-pentylphenol, 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 4-(2-methylbutan-2-yl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-tert-amylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Tert-Amylphenol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246582 (4-Tert-Amylphenol)


  Mrv1572004221603102D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    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
    1.4289   -0.0000    0.0000 C   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
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246582 (4-Tert-Amylphenol)

HMDB0246582
     RDKit          3D
4-Tert-Amylphenol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.0318    1.8764   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.9143    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.2855    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.1111   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.2411    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -0.1070    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.1300   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -1.0695   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.0508   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    0.1792   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.0796    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.0149    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    1.3899   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    2.5160   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    2.5579   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.5374    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.5909    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7999   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -1.0825   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -2.1780   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -2.2331    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -1.2975    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -0.9153    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.0468   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -1.8564   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.1484    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    1.9844    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.8105    0.9142 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0246582 (4-Tert-Amylphenol)


  Mrv1572004221603102D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    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
    1.4289   -0.0000    0.0000 C   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
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246582

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

> <INCHI_KEY>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.248

> <EXACT_MASS>
164.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44486372476223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methylbutan-2-yl)phenol

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.6593054300000007

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.233451747230736

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447512581653521

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.30580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-amylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246582 (4-Tert-Amylphenol)

HMDB0246582
     RDKit          3D
4-Tert-Amylphenol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.0318    1.8764   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.9143    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.2855    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.1111   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.2411    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -0.1070    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.1300   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -1.0695   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.0508   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    0.1792   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.0796    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.0149    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    1.3899   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    2.5160   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    2.5579   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.5374    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.5909    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7999   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -1.0825   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -2.1780   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -2.2331    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -1.2975    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -0.9153    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.0468   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -1.8564   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.1484    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    1.9844    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.8105    0.9142 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0246582 (4-Tert-Amylphenol)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    1   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    5    6   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    2    3    4    9                                             
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0246582 (4-Tert-Amylphenol)

COMPND    HMDB0246582
HETATM    1  C1  UNL     1      -2.032   1.876  -0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.870   0.914   0.506  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.051  -0.286   0.214  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.616  -1.111  -0.930  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.198  -1.241   1.432  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.384  -0.107   0.038  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.120  -1.130  -0.544  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.488  -1.069  -0.717  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.153   0.051  -0.294  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.540   0.179  -0.441  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.436   1.080   0.289  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.068   1.015   0.457  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.310   1.390  -1.587  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.150   2.516  -0.792  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.892   2.558  -0.374  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.479   1.537   1.362  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.881   0.591   0.881  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.161  -0.800  -1.883  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.729  -1.083  -0.936  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.353  -2.178  -0.795  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.898  -2.233   1.058  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.292  -1.297   1.663  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.571  -0.915   2.262  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.650  -2.047  -0.916  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.074  -1.856  -1.165  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.143  -0.148   0.301  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.930   1.984   0.635  1.00  0.00           H  
HETATM   28  H16 UNL     1       0.499   1.811   0.914  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5    6
CONECT    4   18   19   20
CONECT    5   21   22   23
CONECT    6    7    7   12
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   10   26
CONECT   11   12   12   27
CONECT   12   28
END
Download

SMILES for HMDB0246582 (4-Tert-Amylphenol)

CCC(C)(C)C1=CC=C(O)C=C1
Download

INCHI for HMDB0246582 (4-Tert-Amylphenol)

InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-t-AmylphenolKegg
4-Tert-pentylphenolKegg
4-Tert-pentyphenolMeSH
P-Tert-amylphenolMeSH
Para-tertiary-amyl-phenolMeSH
P-Tert-amylphenol, monopotassium saltMeSH
P-Tert-amylphenol, monosodium saltMeSH
Chemical FormulaC11H16O
Average Molecular Weight164.248
Monoisotopic Molecular Weight164.120115135
IUPAC Name4-(2-methylbutan-2-yl)phenol
Traditional Nametert-amylphenol
CAS Registry NumberNot Available
SMILES
CCC(C)(C)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
InChI KeyNRZWYNLTFLDQQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.92ALOGPS
logP3.66ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.31 m³·mol⁻¹ChemAxon
Polarizability19.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.26730932474
DeepCCS[M-H]-139.43930932474
DeepCCS[M-2H]-177.00430932474
DeepCCS[M+Na]+152.54330932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Tert-AmylphenolCCC(C)(C)C1=CC=C(O)C=C12209.2Standard polar33892256
4-Tert-AmylphenolCCC(C)(C)C1=CC=C(O)C=C11375.3Standard non polar33892256
4-Tert-AmylphenolCCC(C)(C)C1=CC=C(O)C=C11406.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Tert-Amylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-a54f05b9678f968c13e52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Tert-Amylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Tert-Amylphenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Tert-Amylphenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 10V, Positive-QTOFsplash10-014i-0900000000-c766bc08a68e2cade8b82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 20V, Positive-QTOFsplash10-014i-3900000000-2e98c5dc90a6b15b17542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 40V, Positive-QTOFsplash10-014i-9300000000-f1bbd046dc538824a87e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 10V, Negative-QTOFsplash10-03di-0900000000-ec532c0c27f92320be852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 20V, Negative-QTOFsplash10-03di-0900000000-f756aca1340eb129efdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 40V, Negative-QTOFsplash10-03ea-3900000000-365f0c37164bb2f17a6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 10V, Positive-QTOFsplash10-014i-8900000000-72f385284bfe427113f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 20V, Positive-QTOFsplash10-00ke-9100000000-c7eda354a84802aa05c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 40V, Positive-QTOFsplash10-00p3-9100000000-bfd603693f912415aa5b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 10V, Negative-QTOFsplash10-03di-0900000000-defd12a7f890bc9459182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 20V, Negative-QTOFsplash10-03di-0900000000-43143145a69a7df40cb02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Tert-Amylphenol 40V, Negative-QTOFsplash10-0296-8900000000-bab780116de9ce8233ba2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21106091
KEGG Compound IDC14226
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1207101
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]