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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:57 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061855

Secondary Accession Numbers

HMDB61855

Metabolite Identification

Common Name

4-Methylpentadecane

Description

4-Methylpentadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 4-Methylpentadecane is possibly neutral. Outside of the human body, 4-Methylpentadecane has been detected, but not quantified in, several different foods, such as green bell peppers, red bell peppers, orange bell peppers, yellow bell peppers, and pepper (c. annuum). This could make 4-methylpentadecane a potential biomarker for the consumption of these foods.

Structure

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

HMDB0061855
     RDKit          3D
4-Methylpentadecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.4622   -0.1899    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.6986    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.2685    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.1626   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.1136   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.0642   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.2482   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.9345    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.4653    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5000   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -1.1972   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.0122   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.3031   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.1543   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -0.2551    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    0.9270    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -0.1378    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.2047    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883   -1.2324    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.5916   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    1.7400    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.3256    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -0.8020   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    2.2415   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.9361   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    1.5604   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    1.9693   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.3652   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    0.1650   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -1.7354   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0596   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -1.8604    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.1246    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.1829    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    0.4425   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.7483   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.4663    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.1552   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.1338    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.1228   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.3001    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.0874   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.7180   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.1387   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.5987   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476   -0.4952    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.1386    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329    0.7251    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    1.8891    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.9513    1.6994 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
  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
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 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 02241221362D          

 16 15  0  0  0  0            999 V2000
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061855

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(C)CCC

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

> <INCHI_KEY>
ODDVOCXSLXTIIU-UHFFFAOYSA-N

> <FORMULA>
C16H34

> <MOLECULAR_WEIGHT>
226.4412

> <EXACT_MASS>
226.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.86601104593112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentadecane

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
7.4192749739999995

> <ALOGPS_LOGS>
-7.04

> <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>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpentadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061855
     RDKit          3D
4-Methylpentadecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.4622   -0.1899    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.6986    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.2685    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.1626   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.1136   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.0642   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.2482   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.9345    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.4653    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5000   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -1.1972   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.0122   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.3031   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.1543   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -0.2551    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    0.9270    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -0.1378    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.2047    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883   -1.2324    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.5916   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    1.7400    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.3256    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -0.8020   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    2.2415   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.9361   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    1.5604   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    1.9693   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.3652   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    0.1650   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -1.7354   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0596   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -1.8604    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.1246    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.1829    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    0.4425   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.7483   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.4663    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.1552   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.1338    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.1228   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.3001    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.0874   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.7180   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.1387   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.5987   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476   -0.4952    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.1386    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329    0.7251    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    1.8891    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.9513    1.6994 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
  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
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 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      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.527  -6.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.531  -8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0061855
HETATM    1  C1  UNL     1       6.462  -0.190   1.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.760   0.699   0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.255   0.269   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.615   1.163  -0.800  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.181   1.114  -1.053  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.486  -0.064  -1.556  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.501  -1.248  -0.666  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.927  -0.935   0.669  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.509  -0.465   0.589  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.357  -1.500  -0.024  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.810  -1.197  -0.066  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.274  -0.012  -0.816  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.819   1.303  -0.353  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.778  -0.154  -1.007  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.564  -0.255   0.248  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.479   0.927   1.173  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.563  -0.138   1.015  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.348   0.205   2.258  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.088  -1.232   1.198  1.00  0.00           H  
HETATM   20  H4  UNL     1       6.177   0.592  -0.789  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.830   1.740   0.609  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.902   0.326   1.220  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.380  -0.802  -0.150  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.962   2.241  -0.631  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.125   0.936  -1.809  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.607   1.560  -0.144  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.962   1.969  -1.809  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.858  -0.365  -2.600  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.392   0.165  -1.764  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.510  -1.735  -0.531  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.854  -2.060  -1.187  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.946  -1.860   1.308  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.486  -0.125   1.196  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.860  -0.183   1.619  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.474   0.442  -0.054  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.018  -1.748  -1.075  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.267  -2.466   0.567  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.294  -2.155  -0.477  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.167  -1.134   1.014  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.893  -0.123  -1.906  1.00  0.00           H  
HETATM   41  H25 UNL     1      -2.439   1.300   0.679  1.00  0.00           H  
HETATM   42  H26 UNL     1      -3.660   2.087  -0.395  1.00  0.00           H  
HETATM   43  H27 UNL     1      -2.048   1.718  -1.068  1.00  0.00           H  
HETATM   44  H28 UNL     1      -4.899  -1.139  -1.548  1.00  0.00           H  
HETATM   45  H29 UNL     1      -5.175   0.599  -1.698  1.00  0.00           H  
HETATM   46  H30 UNL     1      -6.648  -0.495   0.020  1.00  0.00           H  
HETATM   47  H31 UNL     1      -5.245  -1.139   0.879  1.00  0.00           H  
HETATM   48  H32 UNL     1      -6.233   0.725   2.000  1.00  0.00           H  
HETATM   49  H33 UNL     1      -5.751   1.889   0.665  1.00  0.00           H  
HETATM   50  H34 UNL     1      -4.516   0.951   1.699  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   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   48   49   50
END

HMDB0061855
     RDKit          3D
4-Methylpentadecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.4622   -0.1899    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.6986    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.2685    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.1626   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.1136   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.0642   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.2482   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.9345    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.4653    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5000   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -1.1972   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.0122   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.3031   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.1543   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -0.2551    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    0.9270    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -0.1378    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.2047    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883   -1.2324    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.5916   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    1.7400    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.3256    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -0.8020   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    2.2415   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.9361   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    1.5604   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    1.9693   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.3652   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    0.1650   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -1.7354   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0596   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -1.8604    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.1246    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.1829    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    0.4425   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.7483   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.4663    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.1552   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.1338    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.1228   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.3001    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.0874   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    1.7180   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.1387   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.5987   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476   -0.4952    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.1386    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329    0.7251    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    1.8891    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.9513    1.6994 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
  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
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 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

4-methylpentadecane

Traditional Name

4-methylpentadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(C)CCC

InChI Identifier

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

InChI Key

ODDVOCXSLXTIIU-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

Not Available

Saliva (HMDB: HMDB0061855)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	8.63	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	32.87 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]+	158.879	31661259
DarkChem	[M-H]-	159.81	31661259
DeepCCS	[M+H]+	163.701	30932474
DeepCCS	[M-H]-	159.681	30932474
DeepCCS	[M-2H]-	197.542	30932474
DeepCCS	[M+Na]+	173.205	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	172.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylpentadecane	CCCCCCCCCCCC(C)CCC	1559.9	Standard polar	33892256
4-Methylpentadecane	CCCCCCCCCCCC(C)CCC	1554.6	Standard non polar	33892256
4-Methylpentadecane	CCCCCCCCCCCC(C)CCC	1558.0	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 - 4-Methylpentadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-024j-7910000000-d37fcc6857ab86a99ff1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylpentadecane 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 - 4-Methylpentadecane 10V, Positive-QTOF	splash10-004i-1290000000-de94ebd2ef0f3cf53f64	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 20V, Positive-QTOF	splash10-004i-7950000000-41d1563dc6ba46c15eb3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 40V, Positive-QTOF	splash10-052f-9200000000-d345d17449f7c70eaa75	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 10V, Negative-QTOF	splash10-004i-0090000000-4584bee642dc5edecd1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 20V, Negative-QTOF	splash10-004i-0190000000-0f5e47e41c5b5d3a107a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 40V, Negative-QTOF	splash10-0a7r-5930000000-516e52567d4dfcdbb703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 10V, Negative-QTOF	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 20V, Negative-QTOF	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 40V, Negative-QTOF	splash10-004i-2960000000-0bef62bdd0e0d6304d25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 10V, Positive-QTOF	splash10-004i-8390000000-32533f0f4fd1fd607ea7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 20V, Positive-QTOF	splash10-0a4i-9200000000-63b25c97119a7ee61d23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentadecane 40V, Positive-QTOF	splash10-052f-9000000000-849253cbaa897bb14530	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

FDB004633

KNApSAcK ID

Not Available

Chemspider ID

16773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17751

PDB ID

Not Available

ChEBI ID

88650

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Methylpentadecane (HMDB0061855)

MOL for HMDB0061855 (4-Methylpentadecane)

3D MOL for HMDB0061855 (4-Methylpentadecane)

3D SDF for HMDB0061855 (4-Methylpentadecane)

3D-SDF for HMDB0061855 (4-Methylpentadecane)

PDB for HMDB0061855 (4-Methylpentadecane)

3D PDB for HMDB0061855 (4-Methylpentadecane)

SMILES for HMDB0061855 (4-Methylpentadecane)

INCHI for HMDB0061855 (4-Methylpentadecane)

Structure for HMDB0061855 (4-Methylpentadecane)

3D Structure for HMDB0061855 (4-Methylpentadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra