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Showing metabocard for 2,2,4-Trimethylheptane (HMDB0303093)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:15:50 UTC
Update Date2021-09-23 23:15:51 UTC
HMDB IDHMDB0303093
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2,4-Trimethylheptane
Description2,2,4-trimethylheptane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,2,4-trimethylheptane can be found in ginger, which makes 2,2,4-trimethylheptane a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303093 (2,2,4-Trimethylheptane)


  Mrv0541 02241220582D          

 10  9  0  0  0  0            999 V2000
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for HMDB0303093 (2,2,4-Trimethylheptane)

HMDB0303093
     RDKit          3D
2,2,4-Trimethylheptane
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.5613    0.6143   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.0896   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.8299   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.5536    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.3419    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.6473    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.1391    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.4636    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.8533   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.3268   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.4960    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.4318   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.2528   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    2.2002   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7245   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4692    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    1.2378   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.1417   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -2.2997    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.6915    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.8775    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.1862    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -1.7385    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -1.5330    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.1005    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -0.1178    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.4467   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.5154   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.9448   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.9692    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    1.6251    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.6293   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
M  END
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3D SDF for HMDB0303093 (2,2,4-Trimethylheptane)


  Mrv0541 02241220582D          

 10  9  0  0  0  0            999 V2000
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303093

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3

> <INCHI_KEY>
IIYGOARYARWJBO-UHFFFAOYSA-N

> <FORMULA>
C10H22

> <MOLECULAR_WEIGHT>
142.2817

> <EXACT_MASS>
142.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65478037126761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4-trimethylheptane

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
4.449791870333332

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.5815

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane, 2,2,4-trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303093 (2,2,4-Trimethylheptane)

HMDB0303093
     RDKit          3D
2,2,4-Trimethylheptane
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.5613    0.6143   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.0896   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.8299   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.5536    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.3419    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.6473    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.1391    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.4636    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.8533   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.3268   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    0.4960    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.4318   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.2528   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    2.2002   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7245   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4692    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    1.2378   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.1417   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -2.2997    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.6915    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.8775    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.1862    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -1.7385    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -1.5330    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.1005    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -0.1178    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.4467   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.5154   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.9448   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.9692    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    1.6251    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.6293   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
M  END
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PDB for HMDB0303093 (2,2,4-Trimethylheptane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287  -1.127   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                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303093 (2,2,4-Trimethylheptane)

COMPND    HMDB0303093
HETATM    1  C1  UNL     1       3.561   0.614  -0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.416   1.090  -0.933  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.095   0.830  -0.269  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.713  -0.554   0.018  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.639  -1.342   0.923  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.621  -0.647   0.679  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.823  -0.139   0.009  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.984  -0.464   1.004  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.193  -0.853  -1.262  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.947   1.327  -0.211  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.364   0.496   0.961  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.356   1.432  -0.145  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.086  -0.253  -0.574  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.517   2.200  -1.031  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.450   0.725  -1.980  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.047   1.469   0.638  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.342   1.238  -1.023  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.715  -1.142  -0.953  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.055  -2.300   1.132  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.557  -1.692   0.472  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.703  -0.877   1.918  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.562  -0.186   1.698  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.839  -1.738   0.930  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.915  -1.533   1.196  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.683   0.100   1.927  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.934  -0.118   0.592  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.518  -0.447  -2.071  1.00  0.00           H  
HETATM   28  H18 UNL     1      -3.213  -0.515  -1.549  1.00  0.00           H  
HETATM   29  H19 UNL     1      -2.117  -1.945  -1.194  1.00  0.00           H  
HETATM   30  H20 UNL     1      -1.336   1.969   0.440  1.00  0.00           H  
HETATM   31  H21 UNL     1      -3.012   1.625   0.059  1.00  0.00           H  
HETATM   32  H22 UNL     1      -1.920   1.629  -1.300  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    6   18
CONECT    5   19   20   21
CONECT    6    7   22   23
CONECT    7    8    9   10
CONECT    8   24   25   26
CONECT    9   27   28   29
CONECT   10   30   31   32
END
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SMILES for HMDB0303093 (2,2,4-Trimethylheptane)

CCCC(C)CC(C)(C)C
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INCHI for HMDB0303093 (2,2,4-Trimethylheptane)

InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H22
Average Molecular Weight142.2817
Monoisotopic Molecular Weight142.172150704
IUPAC Name2,2,4-trimethylheptane
Traditional Nameheptane, 2,2,4-trimethyl-
CAS Registry NumberNot Available
SMILES
CCCC(C)CC(C)(C)C
InChI Identifier
InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3
InChI KeyIIYGOARYARWJBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP5.52ALOGPS
logP4.45ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.58 m³·mol⁻¹ChemAxon
Polarizability19.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.64232859911
AllCCS[M+H-H2O]+130.66932859911
AllCCS[M+Na]+139.41132859911
AllCCS[M+NH4]+138.34332859911
AllCCS[M-H]-139.34632859911
AllCCS[M+Na-2H]-141.92932859911
AllCCS[M+HCOO]-144.82932859911
DeepCCS[M+H]+144.8830932474
DeepCCS[M-H]-141.06330932474
DeepCCS[M-2H]-178.55330932474
DeepCCS[M+Na]+154.21730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 10V, Positive-QTOFsplash10-0006-1900000000-a7d9dd60f0d7346bee892016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 20V, Positive-QTOFsplash10-0006-7900000000-e9678a3c45605f5f41782016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 40V, Positive-QTOFsplash10-006x-9000000000-06edf9eb92016a92ddb72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 10V, Negative-QTOFsplash10-0006-0900000000-3dd2f62442061344a8d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 20V, Negative-QTOFsplash10-0006-0900000000-4c885ae639af16f7a3d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 40V, Negative-QTOFsplash10-002f-6900000000-955183af103beeaf26022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 10V, Positive-QTOFsplash10-00dl-9000000000-396c88d024fdee57f2ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 20V, Positive-QTOFsplash10-0a4l-9000000000-41d393458207c8a1872b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 40V, Positive-QTOFsplash10-052f-9000000000-7abcb354cbf297c1570a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 10V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 20V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylheptane 40V, Negative-QTOFsplash10-0007-3900000000-cc069e1d82aa6cc5f6822021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007727
KNApSAcK IDNot Available
Chemspider ID25000
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26839
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available