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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:01 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041105

Secondary Accession Numbers

HMDB41105

Metabolite Identification

Common Name

6-Methylheptadecane

Description

6-Methylheptadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 6-Methylheptadecane has been detected, but not quantified in, herbs and spices. This could make 6-methylheptadecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Methylheptadecane.

Structure

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

HMDB0041105
     RDKit          3D
6-Methylheptadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.7232    1.4224    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    2.0886   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    1.0857   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -0.0964   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.3516    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7753    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.8045   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -1.2693   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6636   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.6524   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.8404   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.6769    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -2.8527   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.9816    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.0525    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.1946    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    2.0130   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.2635   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    2.0990    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.1907    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519    0.4870    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    2.5367    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409    2.9331   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    1.6230   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    0.7829   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.5881    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.8193   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.9939    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.0255   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2901    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -0.3513    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -2.6526    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.2199   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -0.5247   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -2.1105   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.2757   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -0.3688   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.3880   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.0781    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.5246   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.0354    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.2434    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -3.3785    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -2.5359   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.5830   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.3752    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -1.7379    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -0.5548   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    0.2133    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.8396    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.1630   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.4317   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    2.2520    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    4.0294   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    3.5968   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.0623   -1.2719 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
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 12 13  1  0
 12 14  1  0
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 17 18  1  0
  1 19  1  0
  1 20  1  0
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 16 50  1  0
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 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END


  Mrv0541 02241214282D          

 18 17  0  0  0  0            999 V2000
   -5.7191   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6191    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
  6 18  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041105

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(C)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3

> <INCHI_KEY>
RLXHXVUABXKBOE-UHFFFAOYSA-N

> <FORMULA>
C18H38

> <MOLECULAR_WEIGHT>
254.4943

> <EXACT_MASS>
254.297351216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.070936887812415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylheptadecane

> <ALOGPS_LOGP>
9.23

> <JCHEM_LOGP>
8.308412304

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylheptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041105
     RDKit          3D
6-Methylheptadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.7232    1.4224    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    2.0886   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    1.0857   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -0.0964   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.3516    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7753    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.8045   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -1.2693   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6636   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.6524   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.8404   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.6769    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0468   -0.9816    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.0525    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.1946    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    2.0130   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.2635   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    2.0990    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.1907    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519    0.4870    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4409    2.9331   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8035   -0.3513    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -2.6526    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.2199   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6961   -3.5830   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.3752    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -1.7379    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -0.5548   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    0.2133    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.8396    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.1630   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.4317   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    2.2520    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5923    3.5968   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.0623   -1.2719 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
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 16 50  1  0
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 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  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     -10.676  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.341  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.007  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.672  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.338  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.669  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.387   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.669  -1.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.003  -0.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.338  -1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.672  -0.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007  -1.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.341  -0.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.676  -1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.003   1.156   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   18                                                  
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                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0041105
HETATM    1  C1  UNL     1      -6.723   1.422   1.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.852   2.089  -0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.517   1.086  -1.122  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.768  -0.096  -0.582  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.468   0.352   0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.667  -0.775   0.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.278  -1.804  -0.421  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.450  -1.269  -1.539  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.151  -0.664  -1.121  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.750  -1.652  -0.405  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.030  -0.840  -0.058  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.011  -1.677   0.649  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.520  -2.853  -0.170  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.047  -0.982   1.411  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.978  -0.052   0.761  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.443   1.195   0.182  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.609   2.013  -0.421  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.966   3.263  -0.986  1.00  0.00           C  
HETATM   19  H1  UNL     1      -7.535   2.099   1.308  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.093   1.191   1.890  1.00  0.00           H  
HETATM   21  H3  UNL     1      -7.152   0.487   0.633  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.995   2.537   0.447  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.441   2.933  -0.490  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.909   1.623  -1.900  1.00  0.00           H  
HETATM   25  H7  UNL     1      -6.457   0.783  -1.614  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.415  -0.588   0.165  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.611  -0.819  -1.406  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.759   0.994   0.927  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.907   1.026  -0.626  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.290  -1.290   1.364  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.803  -0.351   1.143  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.739  -2.653   0.047  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.210  -2.220  -0.856  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.009  -0.525  -2.122  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.225  -2.111  -2.227  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.272   0.276  -0.537  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.393  -0.369  -2.047  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.091  -2.388  -1.154  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.307  -2.078   0.495  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.467  -0.525  -1.042  1.00  0.00           H  
HETATM   41  H23 UNL     1       1.759   0.035   0.519  1.00  0.00           H  
HETATM   42  H24 UNL     1       2.399  -2.243   1.478  1.00  0.00           H  
HETATM   43  H25 UNL     1       4.305  -3.378   0.412  1.00  0.00           H  
HETATM   44  H26 UNL     1       3.866  -2.536  -1.170  1.00  0.00           H  
HETATM   45  H27 UNL     1       2.696  -3.583  -0.315  1.00  0.00           H  
HETATM   46  H28 UNL     1       3.514  -0.375   2.237  1.00  0.00           H  
HETATM   47  H29 UNL     1       4.616  -1.738   2.072  1.00  0.00           H  
HETATM   48  H30 UNL     1       5.570  -0.555  -0.085  1.00  0.00           H  
HETATM   49  H31 UNL     1       5.771   0.213   1.538  1.00  0.00           H  
HETATM   50  H32 UNL     1       4.081   1.840   1.023  1.00  0.00           H  
HETATM   51  H33 UNL     1       3.685   1.163  -0.574  1.00  0.00           H  
HETATM   52  H34 UNL     1       6.048   1.432  -1.239  1.00  0.00           H  
HETATM   53  H35 UNL     1       6.295   2.252   0.398  1.00  0.00           H  
HETATM   54  H36 UNL     1       4.964   4.029  -0.170  1.00  0.00           H  
HETATM   55  H37 UNL     1       5.592   3.597  -1.837  1.00  0.00           H  
HETATM   56  H38 UNL     1       3.926   3.062  -1.272  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   14   42
CONECT   13   43   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   54   55   56
END

HMDB0041105
     RDKit          3D
6-Methylheptadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.7232    1.4224    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    2.0886   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    1.0857   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -0.0964   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.3516    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7753    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.8045   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -1.2693   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6636   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.6524   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.8404   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.6769    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -2.8527   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.9816    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.0525    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.1946    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    2.0130   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.2635   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    2.0990    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.1907    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519    0.4870    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    2.5367    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409    2.9331   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    1.6230   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    0.7829   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.5881    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.8193   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.9939    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.0255   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2901    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -0.3513    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -2.6526    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.2199   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -0.5247   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -2.1105   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.2757   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -0.3688   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.3880   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.0781    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.5246   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.0354    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.2434    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -3.3785    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -2.5359   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.5830   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.3752    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -1.7379    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -0.5548   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    0.2133    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.8396    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.1630   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.4317   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    2.2520    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    4.0294   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    3.5968   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.0623   -1.2719 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
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₈

Average Molecular Weight

254.4943

Monoisotopic Molecular Weight

254.297351216

IUPAC Name

6-methylheptadecane

Traditional Name

6-methylheptadecane

CAS Registry Number

26741-13-9

SMILES

CCCCCCCCCCCC(C)CCCCC

InChI Identifier

InChI=1S/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3

InChI Key

RLXHXVUABXKBOE-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

Cellular substructure

Membrane (HMDB: HMDB0041105)
Cell membrane (HMDB: HMDB0041105)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041105)

Source

Exogenous

Exogenous (HMDB: HMDB0041105)

Food

Food (HMDB: HMDB0041105)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041105)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041105)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	310.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00011 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.140 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.3e-06 g/L	ALOGPS
logP	9.23	ALOGPS
logP	8.31	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	84.57 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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]+	166.929	31661259
DarkChem	[M-H]-	168.052	31661259
DeepCCS	[M+H]+	170.368	30932474
DeepCCS	[M-H]-	167.05	30932474
DeepCCS	[M-2H]-	203.942	30932474
DeepCCS	[M+Na]+	179.606	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	178.7	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.87 minutes	32390414
Predicted by Siyang on May 30, 2022	31.159 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.81 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3527.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1104.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	404.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	692.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	673.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1416.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1376.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	202.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2799.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	879.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2502.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1073.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	773.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1105.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	854.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methylheptadecane	CCCCCCCCCCCC(C)CCCCC	1760.0	Standard polar	33892256
6-Methylheptadecane	CCCCCCCCCCCC(C)CCCCC	1747.1	Standard non polar	33892256
6-Methylheptadecane	CCCCCCCCCCCC(C)CCCCC	1743.9	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-Methylheptadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-08iu-4930000000-b40b3355abe20f946436	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylheptadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylheptadecane 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-Methylheptadecane 10V, Positive-QTOF	splash10-0a4i-0190000000-5e4bc2d60eabbb02f0df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 20V, Positive-QTOF	splash10-0a4i-3940000000-2cc0a6d725b3f7f3f68f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 40V, Positive-QTOF	splash10-0a4l-9100000000-c9fee57ca7949f65b7c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 10V, Negative-QTOF	splash10-0udi-0090000000-0a82294eda5fd92a8edb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 20V, Negative-QTOF	splash10-0udi-0090000000-4c04e9765a1675c6bf00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 40V, Negative-QTOF	splash10-01pa-1950000000-7c2c3808ac0bb04c98db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 10V, Positive-QTOF	splash10-0a4i-2090000000-ef7918c155199cd04a9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 20V, Positive-QTOF	splash10-0a4i-9210000000-65423da6d026724dcb27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 40V, Positive-QTOF	splash10-0a4l-9000000000-9eab8c3675c74d721837	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 10V, Negative-QTOF	splash10-0udi-0090000000-3888b814c6299cd981dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 20V, Negative-QTOF	splash10-0udi-0090000000-3888b814c6299cd981dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylheptadecane 40V, Negative-QTOF	splash10-0udi-1690000000-03a931f0949e6e3b2089	2021-09-23	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

FDB020987

KNApSAcK ID

Not Available

Chemspider ID

460600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1436441

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-Methylheptadecane (HMDB0041105)

MOL for HMDB0041105 (6-Methylheptadecane)

3D MOL for HMDB0041105 (6-Methylheptadecane)

3D SDF for HMDB0041105 (6-Methylheptadecane)

3D-SDF for HMDB0041105 (6-Methylheptadecane)

PDB for HMDB0041105 (6-Methylheptadecane)

3D PDB for HMDB0041105 (6-Methylheptadecane)

SMILES for HMDB0041105 (6-Methylheptadecane)

INCHI for HMDB0041105 (6-Methylheptadecane)

Structure for HMDB0041105 (6-Methylheptadecane)

3D Structure for HMDB0041105 (6-Methylheptadecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra