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Showing metabocard for 3,3,5-Trimethylheptane (HMDB0061806)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:56 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061806
Secondary Accession Numbers
  • HMDB61806
Metabolite Identification
Common Name3,3,5-Trimethylheptane
Description3,3,5-Trimethylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,3,5-Trimethylheptane is possibly neutral.
Structure
Data?1563866233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061806 (3,3,5-Trimethylheptane)


  Mrv0541 10081412302D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0061806 (3,3,5-Trimethylheptane)

HMDB0061806
     RDKit          3D
3,3,5-Trimethylheptane
 32 31  0  0  0  0  0  0  0  0999 V2000
    1.9073    0.8911    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.5614    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.6084   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.6603   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -0.6189   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.4854    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.6325   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.6650    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.7459    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    1.9832    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    0.1119    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.0414    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.8336    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.4847   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.4520    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.5660   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.2654   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.5124   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.6753   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.0984   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -1.6237   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.7089   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.3562   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.0061   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -1.6117    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.5999    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -2.6211    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.5516    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    0.9692    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    2.0936   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.8770    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    1.9914   -0.3834 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 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
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 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 HMDB0061806 (3,3,5-Trimethylheptane)


  Mrv0541 10081412302D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061806

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CC(C)(C)CC

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

> <INCHI_KEY>
VRVRZZWPKABUOE-UHFFFAOYSA-N

> <FORMULA>
C10H22

> <MOLECULAR_WEIGHT>
142.2817

> <EXACT_MASS>
142.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
19.52349751288049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,5-trimethylheptane

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.449791870333332

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.5815

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane, 3,3,5-trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061806 (3,3,5-Trimethylheptane)

HMDB0061806
     RDKit          3D
3,3,5-Trimethylheptane
 32 31  0  0  0  0  0  0  0  0999 V2000
    1.9073    0.8911    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.5614    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.6084   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.6603   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -0.6189   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.4854    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.6325   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.6650    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    0.7459    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    1.9832    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    0.1119    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.0414    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.8336    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.4847   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.4520    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.5660   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.2654   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.5124   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.6753   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.0984   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -1.6237   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.7089   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.3562   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.0061   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -1.6117    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.5999    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -2.6211    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.5516    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    0.9692    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    2.0936   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.8770    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    1.9914   -0.3834 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 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
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 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 HMDB0061806 (3,3,5-Trimethylheptane)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   10                                                            
CONECT    6    1    9                                                       
CONECT    7    2   10                                                       
CONECT    8    9   10                                                       
CONECT    9    3    6    8                                                  
CONECT   10    4    5    7    8                                             
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061806 (3,3,5-Trimethylheptane)

COMPND    HMDB0061806
HETATM    1  C1  UNL     1       1.907   0.891   1.552  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.188   0.561   0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.498  -0.608  -0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.119  -0.660  -1.933  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.072  -0.619  -0.741  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.034  -0.485   0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.318  -0.633  -0.736  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.175  -1.665   1.126  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.318   0.746   0.933  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.553   1.983   0.096  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.337   0.112   2.066  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.842   1.041   2.157  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.330   1.834   1.593  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.025   1.485  -0.528  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.318   0.452   0.063  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.894  -1.566  -0.018  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.740   0.265  -2.407  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.648  -1.512  -2.459  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.201  -0.675  -1.866  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.077   0.098  -1.636  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.116  -1.624  -1.304  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.350  -1.709  -0.989  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.198  -0.356  -0.148  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.170  -0.006  -1.616  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.228  -1.612   1.515  1.00  0.00           H  
HETATM   26  H16 UNL     1      -0.513  -1.600   1.989  1.00  0.00           H  
HETATM   27  H17 UNL     1      -0.990  -2.621   0.606  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.410   0.552   1.345  1.00  0.00           H  
HETATM   29  H19 UNL     1      -0.812   0.969   1.857  1.00  0.00           H  
HETATM   30  H20 UNL     1      -0.811   2.094  -0.721  1.00  0.00           H  
HETATM   31  H21 UNL     1      -1.495   2.877   0.750  1.00  0.00           H  
HETATM   32  H22 UNL     1      -2.552   1.991  -0.383  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7    8    9
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   30   31   32
END
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SMILES for HMDB0061806 (3,3,5-Trimethylheptane)

CCC(C)CC(C)(C)CC
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INCHI for HMDB0061806 (3,3,5-Trimethylheptane)

InChI=1S/C10H22/c1-6-9(3)8-10(4,5)7-2/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 Name3,3,5-trimethylheptane
Traditional Nameheptane, 3,3,5-trimethyl-
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)(C)CC
InChI Identifier
InChI=1S/C10H22/c1-6-9(3)8-10(4,5)7-2/h9H,6-8H2,1-5H3
InChI KeyVRVRZZWPKABUOE-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
Biological location
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
Water Solubility0.0015 g/LALOGPS
logP5.6ALOGPS
logP4.45ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.58 m³·mol⁻¹ChemAxon
Polarizability19.52 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
DarkChem[M+H]+134.5631661259
DarkChem[M-H]-132.10231661259
DeepCCS[M+H]+144.0630932474
DeepCCS[M-H]-141.23930932474
DeepCCS[M-2H]-177.98330932474
DeepCCS[M+Na]+153.36330932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.832859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3,5-TrimethylheptaneCCC(C)CC(C)(C)CC867.5Standard polar33892256
3,3,5-TrimethylheptaneCCC(C)CC(C)(C)CC904.5Standard non polar33892256
3,3,5-TrimethylheptaneCCC(C)CC(C)(C)CC917.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3,5-Trimethylheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0729-9400000000-7e2f44f07ac02147b5612017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3,5-Trimethylheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Positive-QTOFsplash10-0006-0900000000-dc8a4f5ef7f457b6bb9e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Positive-QTOFsplash10-0006-6900000000-d01d61e1d2a4f99655f32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Positive-QTOFsplash10-0a4i-9000000000-c19add765b76525698aa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Negative-QTOFsplash10-0006-0900000000-a2264f183502ea13085d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Negative-QTOFsplash10-0006-0900000000-bf798b39d78977346cb52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Negative-QTOFsplash10-0bvl-5900000000-5350ecd7b5114944ef542017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Positive-QTOFsplash10-05fr-9000000000-1a830e2058d5d844abf42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Positive-QTOFsplash10-05fr-9000000000-c929707f03c6418520b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Positive-QTOFsplash10-0abc-9000000000-3e7029cae2d407e1d19f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Negative-QTOFsplash10-01ox-2900000000-9b25c650d326bcebcdb82021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23544
PDB IDNot Available
ChEBI ID88584
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 References
  1. Wikipedia [Link]