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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:54 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030284

Secondary Accession Numbers

HMDB30284

Metabolite Identification

Common Name

6-Propyltridecane

Description

6-Propyltridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 6-Propyltridecane is found, on average, in the highest concentration within black walnuts (Juglans nigra). 6-Propyltridecane has also been detected, but not quantified in, nuts. This could make 6-propyltridecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Propyltridecane.

Structure

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

HMDB0030284
     RDKit          3D
6-Propyltridecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6306    0.3367    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.5112    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.6892    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.5571   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.6499    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.4822    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.4055   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.5616   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.9249   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -3.4806    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.9541   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.9568   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    2.3031   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    2.6317    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    1.5851    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -0.7162    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    0.7159    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    0.8891    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.4455    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    0.6570   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -1.6239    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.7534    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.5785   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.4921    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.5901    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5389    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.8777   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6884    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.3237   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.7183    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.4671   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.4013   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.5491    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -3.6542   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -2.8845   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -3.5707   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -3.0385    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -4.5744    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.7671   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    1.0718    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    0.2399   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6341   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473    3.1137   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    2.1889   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    2.7827    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    3.5849    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.0987    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964    1.0838    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.7879    2.0750 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END


  Mrv0541 02241217172D          

 16 15  0  0  0  0            999 V2000
   -5.5982   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.6500    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
  3  4  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030284

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(CCC)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3

> <INCHI_KEY>
HMKBVDFFYNUAKM-UHFFFAOYSA-N

> <FORMULA>
C16H34

> <MOLECULAR_WEIGHT>
226.4412

> <EXACT_MASS>
226.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.35966363522775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-propyltridecane

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
7.4192749739999995

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-propyltridecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030284
     RDKit          3D
6-Propyltridecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6306    0.3367    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.5112    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.6892    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.5571   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.6499    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.4822    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.4055   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.5616   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.9249   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -3.4806    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.9541   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.9568   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    2.3031   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    2.6317    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    1.5851    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -0.7162    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    0.7159    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    0.8891    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.4455    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    0.6570   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -1.6239    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.7534    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.5785   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.4921    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.5901    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5389    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.8777   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6884    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.3237   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.7183    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.4671   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.4013   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.5491    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -3.6542   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -2.8845   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -3.5707   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -3.0385    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -4.5744    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.7671   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    1.0718    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    0.2399   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6341   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473    3.1137   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    2.1889   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    2.7827    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    3.5849    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.0987    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964    1.0838    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.7879    2.0750 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END

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     -10.450  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.116  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.783  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.449  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.115  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.782  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.448  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.114  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.220  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.553  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.887  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.221  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.554  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.114  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.220  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.220  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0030284
HETATM    1  C1  UNL     1       6.631   0.337   0.686  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.235   0.511   0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.417  -0.689   0.453  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.013  -0.557  -0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.311   0.650   0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.939   0.762  -0.181  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.147  -0.482   0.172  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.219  -0.405  -0.423  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.086  -1.562  -0.117  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.654  -2.925  -0.539  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.430  -3.481   0.063  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.872   0.954  -0.150  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.244   0.957  -0.742  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.935   2.303  -0.560  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.062   2.632   0.917  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.870   1.585   1.638  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.911  -0.716   0.694  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.639   0.716   1.725  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.344   0.889   0.046  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.847   1.446   0.528  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.328   0.657  -0.984  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.903  -1.624   0.122  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.311  -0.753   1.553  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.974  -0.578  -1.207  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.491  -1.492   0.253  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.859   1.590   0.210  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.226   0.539   1.533  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.041   0.878  -1.271  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.482   1.688   0.248  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.663  -1.324  -0.382  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.184  -0.718   1.230  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.031  -0.467  -1.560  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.092  -1.401  -0.641  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.395  -1.549   0.974  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.503  -3.654  -0.428  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.499  -2.884  -1.673  1.00  0.00           H  
HETATM   37  H21 UNL     1       0.388  -3.571  -0.692  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.069  -3.039   0.996  1.00  0.00           H  
HETATM   39  H23 UNL     1      -0.668  -4.574   0.328  1.00  0.00           H  
HETATM   40  H24 UNL     1      -1.240   1.767  -0.590  1.00  0.00           H  
HETATM   41  H25 UNL     1      -1.910   1.072   0.940  1.00  0.00           H  
HETATM   42  H26 UNL     1      -3.872   0.240  -0.123  1.00  0.00           H  
HETATM   43  H27 UNL     1      -3.295   0.634  -1.782  1.00  0.00           H  
HETATM   44  H28 UNL     1      -3.447   3.114  -1.098  1.00  0.00           H  
HETATM   45  H29 UNL     1      -4.965   2.189  -0.958  1.00  0.00           H  
HETATM   46  H30 UNL     1      -3.061   2.783   1.384  1.00  0.00           H  
HETATM   47  H31 UNL     1      -4.659   3.585   0.963  1.00  0.00           H  
HETATM   48  H32 UNL     1      -5.384   2.099   2.494  1.00  0.00           H  
HETATM   49  H33 UNL     1      -5.596   1.084   0.991  1.00  0.00           H  
HETATM   50  H34 UNL     1      -4.226   0.788   2.075  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   12   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   37   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   48   49   50
END

HMDB0030284
     RDKit          3D
6-Propyltridecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6306    0.3367    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.5112    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.6892    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.5571   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.6499    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.7625   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.4822    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.4055   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.5616   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.9249   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -3.4806    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.9541   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.9568   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    2.3031   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    2.6317    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    1.5851    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -0.7162    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    0.7159    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    0.8891    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.4455    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    0.6570   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -1.6239    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.7534    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.5785   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.4921    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.5901    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5389    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.8777   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6884    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.3237   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.7183    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.4671   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.4013   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.5491    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -3.6542   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -2.8845   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -3.5707   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -3.0385    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -4.5744    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.7671   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    1.0718    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    0.2399   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6341   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473    3.1137   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    2.1889   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    2.7827    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    3.5849    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.0987    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964    1.0838    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.7879    2.0750 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₃₄

Average Molecular Weight

226.4412

Monoisotopic Molecular Weight

226.266051088

IUPAC Name

6-propyltridecane

Traditional Name

6-propyltridecane

CAS Registry Number

55045-10-8

SMILES

CCCCCCCC(CCC)CCCCC

InChI Identifier

InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3

InChI Key

HMKBVDFFYNUAKM-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: HMDB0030284)

Cellular substructure

Membrane (HMDB: HMDB0030284)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030284)

Source

Endogenous

Endogenous (HMDB: HMDB0030284)

Plant

Plant (HMDB: HMDB0030284)

Exogenous

Food

Food (HMDB: HMDB0030284)

Nut

Black walnut (FooDB: FOOD00093)
Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	266.06 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0011 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.073 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	8.56	ALOGPS
logP	7.42	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	75.37 m³·mol⁻¹	ChemAxon
Polarizability	32.36 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]+	157.649	31661259
DarkChem	[M-H]-	157.777	31661259
DeepCCS	[M+H]+	163.001	30932474
DeepCCS	[M-H]-	159.579	30932474
DeepCCS	[M-2H]-	196.769	30932474
DeepCCS	[M+Na]+	172.432	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Propyltridecane	CCCCCCCC(CCC)CCCCC	1549.8	Standard polar	33892256
6-Propyltridecane	CCCCCCCC(CCC)CCCCC	1513.5	Standard non polar	33892256
6-Propyltridecane	CCCCCCCC(CCC)CCCCC	1485.3	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 - 6-Propyltridecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-4900000000-d9615f47e8c557ff41f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Propyltridecane 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 - 6-Propyltridecane 10V, Positive-QTOF	splash10-004i-1390000000-7cf926449b3516173525	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 20V, Positive-QTOF	splash10-004i-6950000000-9680627a66635d25c67e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 40V, Positive-QTOF	splash10-052f-9300000000-8a5197c11e1fa7497ade	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 10V, Negative-QTOF	splash10-004i-0090000000-87568c5f0f97f3282736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 20V, Negative-QTOF	splash10-004i-0190000000-97b63f9a6be63a0d700e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 40V, Negative-QTOF	splash10-0apj-2920000000-37faa5641914954c48c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 10V, Positive-QTOF	splash10-004i-3090000000-ba2046c6ff000966cfbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 20V, Positive-QTOF	splash10-0a4i-9000000000-a4f217e53f61eab66591	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 40V, Positive-QTOF	splash10-0a4l-9100000000-e6836d7c3ab3e4e3c38c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 10V, Negative-QTOF	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 20V, Negative-QTOF	splash10-004i-0090000000-59e01e5df3df946bbaaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Propyltridecane 40V, Negative-QTOF	splash10-004i-2910000000-c36a19304eb3aa1e12de	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

FDB002119

KNApSAcK ID

C00057436

Chemspider ID

454960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521567

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1121531

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 6-Propyltridecane (HMDB0030284)

MOL for HMDB0030284 (6-Propyltridecane)

3D MOL for HMDB0030284 (6-Propyltridecane)

3D SDF for HMDB0030284 (6-Propyltridecane)

3D-SDF for HMDB0030284 (6-Propyltridecane)

PDB for HMDB0030284 (6-Propyltridecane)

3D PDB for HMDB0030284 (6-Propyltridecane)

SMILES for HMDB0030284 (6-Propyltridecane)

INCHI for HMDB0030284 (6-Propyltridecane)

Structure for HMDB0030284 (6-Propyltridecane)

3D Structure for HMDB0030284 (6-Propyltridecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra