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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:00 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029986

Secondary Accession Numbers

HMDB29986

Metabolite Identification

Common Name

2,3,4-Trimethyltriacontane

Description

2,3,4-Trimethyltriacontane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 2,3,4-Trimethyltriacontane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061304572D          

 33 32  0  0  0  0            999 V2000
   14.2461   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9657   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2512   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8223   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5368   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1039   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8184   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5329   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2474   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9618   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6763   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3908   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1052   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8197   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5342   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9631   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6776   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3921   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1065   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8210   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5355   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2499   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9644   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6789   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1078   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2512   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8223   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5368   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 30  1  0  0  0  0
 33  5  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END

HMDB0029986
     RDKit          3D
2,3,4-Trimethyltriacontane
101100  0  0  0  0  0  0  0  0999 V2000
   14.5162   -0.4905    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4171    0.1858    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164   -0.7232    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852    0.0099   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174   -0.8044   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    0.0503   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6052    0.5112   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.8799    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.6677   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1973    0.2465    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8788   -1.5233    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1818   -2.1229    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5115   -1.6884    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0642   -2.8001   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5112   -1.6919   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5809    0.3162   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 33101  1  0
M  END


  Mrv0541 05061304572D          

 33 32  0  0  0  0            999 V2000
   14.2461   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9657   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8223   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5368   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9631   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3921   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5355   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2499   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9644   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6789   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1078   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2512   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8223   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5368   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 30  1  0  0  0  0
 33  5  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029986

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3

> <INCHI_KEY>
UIFMMGCTTVOBLD-UHFFFAOYSA-N

> <FORMULA>
C33H68

> <MOLECULAR_WEIGHT>
464.893

> <EXACT_MASS>
464.532102176

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
68.75146163925827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trimethyltriacontane

> <ALOGPS_LOGP>
10.95

> <JCHEM_LOGP>
14.661843141666665

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
153.478

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trimethyltriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029986
     RDKit          3D
2,3,4-Trimethyltriacontane
101100  0  0  0  0  0  0  0  0999 V2000
   14.5162   -0.4905    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4171    0.1858    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164   -0.7232    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852    0.0099   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174   -0.8044   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    0.0503   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -0.5995   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -0.9343   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -1.5726   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.6554   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.6460   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33101  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      26.593 -16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      65.269 -15.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      63.936 -17.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      61.268 -17.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      62.602 -13.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.926 -15.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.260 -16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.594 -15.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.927 -16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.261 -15.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.595 -16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.928 -15.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.262 -16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.596 -15.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.929 -16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.263 -15.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.597 -16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.931 -15.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.264 -16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.598 -15.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.932 -16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.265 -15.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.599 -16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      51.933 -15.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.266 -16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.600 -15.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      55.934 -16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.267 -15.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.601 -16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.935 -15.234   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      63.936 -16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      61.268 -16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.602 -15.234   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   32                                                       
CONECT   31    2    3   33                                                  
CONECT   32    4   30   33                                                  
CONECT   33    5   31   32                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0029986
HETATM    1  C1  UNL     1      14.516  -0.491   1.384  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.417   0.186   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.216  -0.723   0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.185   0.010  -0.394  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.917  -0.804  -0.621  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.985   0.050  -1.410  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.646  -0.600  -1.710  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.955  -0.934  -0.415  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.612  -1.573  -0.666  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.723  -0.655  -1.448  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.522   0.646  -0.740  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.938   0.446   0.621  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.618  -0.249   0.594  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.605   0.511  -0.225  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.410   1.880   0.345  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.391   2.668  -0.433  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.959   1.945  -0.326  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.024   2.675  -1.045  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.339   2.016  -1.094  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.030   1.632   0.147  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.507   0.521   0.968  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.197   0.247   2.241  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.599  -0.201   2.313  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.879  -1.523   1.609  1.00  0.00           C  
HETATM   25  C25 UNL     1      -7.182  -2.123   1.820  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.512  -1.688   1.501  1.00  0.00           C  
HETATM   27  C27 UNL     1      -9.105  -1.522   0.183  1.00  0.00           C  
HETATM   28  C28 UNL     1      -9.064  -2.800  -0.661  1.00  0.00           C  
HETATM   29  C29 UNL     1      -8.969  -0.273  -0.560  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.592   0.169  -0.945  1.00  0.00           C  
HETATM   31  C31 UNL     1      -9.851  -0.212  -1.803  1.00  0.00           C  
HETATM   32  C32 UNL     1      -9.632   1.131  -2.460  1.00  0.00           C  
HETATM   33  C33 UNL     1     -11.314  -0.334  -1.428  1.00  0.00           C  
HETATM   34  H1  UNL     1      15.420  -0.515   0.748  1.00  0.00           H  
HETATM   35  H2  UNL     1      14.742   0.077   2.285  1.00  0.00           H  
HETATM   36  H3  UNL     1      14.227  -1.543   1.590  1.00  0.00           H  
HETATM   37  H4  UNL     1      13.780   0.541  -0.385  1.00  0.00           H  
HETATM   38  H5  UNL     1      13.043   1.060   1.175  1.00  0.00           H  
HETATM   39  H6  UNL     1      11.815  -0.991   1.400  1.00  0.00           H  
HETATM   40  H7  UNL     1      12.511  -1.692  -0.068  1.00  0.00           H  
HETATM   41  H8  UNL     1      10.885   0.924   0.168  1.00  0.00           H  
HETATM   42  H9  UNL     1      11.581   0.316  -1.363  1.00  0.00           H  
HETATM   43  H10 UNL     1      10.164  -1.702  -1.250  1.00  0.00           H  
HETATM   44  H11 UNL     1       9.545  -1.189   0.325  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.748   1.003  -0.882  1.00  0.00           H  
HETATM   46  H13 UNL     1       9.443   0.341  -2.374  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.692  -1.434  -2.403  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.041   0.232  -2.181  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.874  -0.013   0.207  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.588  -1.624   0.209  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.174  -1.839   0.332  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.760  -2.550  -1.204  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.719  -1.131  -1.576  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.177  -0.494  -2.460  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.510   1.179  -0.616  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.864   1.339  -1.334  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.895   1.439   1.131  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.627  -0.174   1.257  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.191  -0.355   1.630  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.694  -1.271   0.127  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.668  -0.099  -0.204  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.011   0.550  -1.278  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.368   2.445   0.439  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.956   1.746   1.374  1.00  0.00           H  
HETATM   65  H32 UNL     1       0.656   2.678  -1.517  1.00  0.00           H  
HETATM   66  H33 UNL     1       0.278   3.706  -0.112  1.00  0.00           H  
HETATM   67  H34 UNL     1      -1.202   2.003   0.775  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.851   0.944  -0.685  1.00  0.00           H  
HETATM   69  H36 UNL     1      -1.708   2.877  -2.123  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.111   3.752  -0.647  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.195   1.103  -1.783  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.024   2.694  -1.735  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.162   2.574   0.787  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.105   1.417  -0.140  1.00  0.00           H  
HETATM   75  H42 UNL     1      -3.711  -0.431   0.286  1.00  0.00           H  
HETATM   76  H43 UNL     1      -2.439   0.414   1.116  1.00  0.00           H  
HETATM   77  H44 UNL     1      -4.115   1.166   2.896  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.571  -0.509   2.807  1.00  0.00           H  
HETATM   79  H46 UNL     1      -5.822  -0.421   3.396  1.00  0.00           H  
HETATM   80  H47 UNL     1      -6.299   0.600   2.037  1.00  0.00           H  
HETATM   81  H48 UNL     1      -5.100  -2.255   2.039  1.00  0.00           H  
HETATM   82  H49 UNL     1      -5.653  -1.350   0.551  1.00  0.00           H  
HETATM   83  H50 UNL     1      -7.031  -3.243   1.485  1.00  0.00           H  
HETATM   84  H51 UNL     1      -7.175  -2.376   2.989  1.00  0.00           H  
HETATM   85  H52 UNL     1      -8.669  -0.694   2.109  1.00  0.00           H  
HETATM   86  H53 UNL     1      -9.224  -2.371   2.147  1.00  0.00           H  
HETATM   87  H54 UNL     1     -10.285  -1.526   0.430  1.00  0.00           H  
HETATM   88  H55 UNL     1      -8.070  -2.988  -1.062  1.00  0.00           H  
HETATM   89  H56 UNL     1      -9.427  -3.615   0.016  1.00  0.00           H  
HETATM   90  H57 UNL     1      -9.839  -2.698  -1.437  1.00  0.00           H  
HETATM   91  H58 UNL     1      -9.372   0.591   0.086  1.00  0.00           H  
HETATM   92  H59 UNL     1      -7.174   0.682  -0.069  1.00  0.00           H  
HETATM   93  H60 UNL     1      -6.987  -0.732  -1.185  1.00  0.00           H  
HETATM   94  H61 UNL     1      -7.617   0.865  -1.817  1.00  0.00           H  
HETATM   95  H62 UNL     1      -9.611  -1.005  -2.522  1.00  0.00           H  
HETATM   96  H63 UNL     1      -8.931   1.097  -3.314  1.00  0.00           H  
HETATM   97  H64 UNL     1     -10.631   1.538  -2.810  1.00  0.00           H  
HETATM   98  H65 UNL     1      -9.295   1.897  -1.704  1.00  0.00           H  
HETATM   99  H66 UNL     1     -11.872   0.428  -2.008  1.00  0.00           H  
HETATM  100  H67 UNL     1     -11.515  -0.107  -0.361  1.00  0.00           H  
HETATM  101  H68 UNL     1     -11.757  -1.308  -1.719  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   29   87
CONECT   28   88   89   90
CONECT   29   30   31   91
CONECT   30   92   93   94
CONECT   31   32   33   95
CONECT   32   96   97   98
CONECT   33   99  100  101
END

HMDB0029986
     RDKit          3D
2,3,4-Trimethyltriacontane
101100  0  0  0  0  0  0  0  0999 V2000
   14.5162   -0.4905    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4171    0.1858    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164   -0.7232    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852    0.0099   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174   -0.8044   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    0.0503   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -0.5995   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -0.9343   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -1.5726   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.6554   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.6460   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.4457    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -0.2490    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.5112   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    1.8799    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.6677   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.9450   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    2.6748   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.0163   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    1.6324    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.5211    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    0.2465    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.2011    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788   -1.5233    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1818   -2.1229    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5115   -1.6884    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049   -1.5221    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0642   -2.8001   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9691   -0.2729   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920    0.1691   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8511   -0.2116   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6323    1.1313   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138   -0.3338   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4202   -0.5148    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7420    0.0769    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2267   -1.5432    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7799    0.5407   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0430    1.0605    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8146   -0.9914    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112   -1.6919   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    0.9245    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809    0.3162   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -1.7024   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5448   -1.1886    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7483    1.0025   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425    0.3409   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923   -1.4340   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410    0.2316   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -0.0128    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -1.6243    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -1.8392    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -2.5500   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -1.1310   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -0.4945   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    1.1786   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.3391   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.4389    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.1736    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.3546    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.2714    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.0994   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    0.5504   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    2.4448    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    1.7464    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    2.6776   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₈

Average Molecular Weight

464.893

Monoisotopic Molecular Weight

464.532102176

IUPAC Name

2,3,4-trimethyltriacontane

Traditional Name

2,3,4-trimethyltriacontane

CAS Registry Number

87538-96-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C

InChI Identifier

InChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3

InChI Key

UIFMMGCTTVOBLD-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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029986)

Cellular substructure

Membrane (HMDB: HMDB0029986)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029986)

Source

Endogenous

Endogenous (HMDB: HMDB0029986)

Plant

Plant (HMDB: HMDB0029986)

Exogenous

Food

Food (HMDB: HMDB0029986)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	58 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.0e-12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.8e-06 g/L	ALOGPS
logP	10.95	ALOGPS
logP	14.66	ChemAxon
logS	-8.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	153.48 m³·mol⁻¹	ChemAxon
Polarizability	68.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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
DarkChem	[M+H]+	225.998	31661259
DarkChem	[M-H]-	227.003	31661259
DeepCCS	[M+H]+	225.267	30932474
DeepCCS	[M-H]-	222.717	30932474
DeepCCS	[M-2H]-	256.227	30932474
DeepCCS	[M+Na]+	232.275	30932474
AllCCS	[M+H]+	237.8	32859911
AllCCS	[M+H-H2O]+	236.3	32859911
AllCCS	[M+NH4]+	239.2	32859911
AllCCS	[M+Na]+	239.6	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	226.2	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4-Trimethyltriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C	3142.5	Standard polar	33892256
2,3,4-Trimethyltriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C	3219.9	Standard non polar	33892256
2,3,4-Trimethyltriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C	3233.4	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 - 2,3,4-Trimethyltriacontane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-8976300000-c67d694c857c58120ae9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trimethyltriacontane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trimethyltriacontane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2,3,4-Trimethyltriacontane 10V, Positive-QTOF	splash10-014i-1111900000-ad7d31cb44319719c2c0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 20V, Positive-QTOF	splash10-0i00-4978400000-fb0bfd88c6cbf7ecb8fe	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 40V, Positive-QTOF	splash10-0ik9-6597000000-1d07620079b9239e951d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 10V, Negative-QTOF	splash10-03di-0000900000-ad3dfa6ef57e5c5cc58a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 20V, Negative-QTOF	splash10-03di-0000900000-ae0a3b8913fdd734fa9d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 40V, Negative-QTOF	splash10-0002-4980400000-00bd880e5429d1b1da6e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 10V, Negative-QTOF	splash10-03di-0000900000-7646db3e3d17df80351f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 20V, Negative-QTOF	splash10-03di-0000900000-e71be90b93fc834ef538	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 40V, Negative-QTOF	splash10-03di-2303900000-ea6a1406ea137b515ced	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 10V, Positive-QTOF	splash10-014i-3000900000-6d726f9e050115dd8e1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 20V, Positive-QTOF	splash10-0avm-9201200000-a7611a377c97a4f849c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trimethyltriacontane 40V, Positive-QTOF	splash10-0abc-9000000000-d2bb0ed8b80d60fff8d9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001273

KNApSAcK ID

C00058243

Chemspider ID

35013113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129837279

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3,4-Trimethyltriacontane (HMDB0029986)

MOL for HMDB0029986 (2,3,4-Trimethyltriacontane)

3D MOL for HMDB0029986 (2,3,4-Trimethyltriacontane)

3D SDF for HMDB0029986 (2,3,4-Trimethyltriacontane)

3D-SDF for HMDB0029986 (2,3,4-Trimethyltriacontane)

PDB for HMDB0029986 (2,3,4-Trimethyltriacontane)

3D PDB for HMDB0029986 (2,3,4-Trimethyltriacontane)

SMILES for HMDB0029986 (2,3,4-Trimethyltriacontane)

INCHI for HMDB0029986 (2,3,4-Trimethyltriacontane)

Structure for HMDB0029986 (2,3,4-Trimethyltriacontane)

3D Structure for HMDB0029986 (2,3,4-Trimethyltriacontane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra