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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:54:44 UTC

Update Date

2021-09-23 17:54:44 UTC

HMDB ID

HMDB0302455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methylheptadecane

Description

4-Methylheptadecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4-methylheptadecane is considered to be a hydrocarbon lipid molecule. 4-methylheptadecane can be found in a number of food items such as yellow bell pepper, red bell pepper, pepper (C. frutescens), and pepper (C. annuum), which makes 4-methylheptadecane a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302455
     RDKit          3D
4-Methylheptadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.4917    0.5655   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -0.5528   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -0.0759    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.0805    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.5017    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.3475    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -0.8297   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.3858   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.0267   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.2003   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8688   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.9174    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    0.4417    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.5168    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    0.1226    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -1.2466    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743   -0.4342   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.4324    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846    1.3459   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.2156   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0364   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -1.4483   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -0.6720   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    0.2018    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.8426    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.9752    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.6702    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.0853   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -2.1939    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.1046    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3851   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.2523   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -1.5748    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.1168   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.7751    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5014   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -0.7398   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    0.9867   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.9663   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.7534   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    2.2773    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.0845    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.5121    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.3412   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -0.1524   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.3022    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.3108    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    1.2424    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.0142    3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.8670   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -1.9839    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    0.2186   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -1.1196   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -0.0375    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    1.4004    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763    0.7723   -0.0414 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
 13 14  1  0
 14 15  1  0
 14 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
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 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

  Mrv1533007131513362D          

 18 17  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    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
   17.4276    4.2868    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
    8.8539    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
   10.2829    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
   11.7118    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
   13.1408    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
   14.5697    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
   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302455

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(C)CCC

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

> <INCHI_KEY>
YPPNOYRCEQRCHY-UHFFFAOYSA-N

> <FORMULA>
C18H38

> <MOLECULAR_WEIGHT>
254.502

> <EXACT_MASS>
254.297351224

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13596907271241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-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>
0.0

> <JCHEM_REFRACTIVITY>
84.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylheptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302455
     RDKit          3D
4-Methylheptadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.4917    0.5655   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -0.5528   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -0.0759    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.0805    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.5017    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.3475    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -0.8297   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.3858   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.0267   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.2003   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8688   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.9174    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    0.4417    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.5168    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    0.1226    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -1.2466    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743   -0.4342   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.4324    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846    1.3459   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.2156   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0364   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -1.4483   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -0.6720   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    0.2018    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.8426    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.9752    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.6702    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.0853   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -2.1939    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.1046    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3851   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.2523   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -1.5748    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.1168   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.7751    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5014   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -0.7398   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    0.9867   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.9663   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.7534   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    2.2773    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.0845    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.5121    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.3412   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -0.1524   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.3022    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.3108    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    1.2424    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.0142    3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.8670   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -1.9839    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    0.2186   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -1.1196   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -0.0375    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    1.4004    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763    0.7723   -0.0414 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
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 14 15  1  0
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 16 17  1  0
 17 18  1  0
  1 19  1  0
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  2 22  1  0
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  3 24  1  0
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  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
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 12 43  1  0
 13 44  1  0
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 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

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.864   6.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.527   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      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.197   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
HETATM   17  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   18                                                            
CONECT    4    1    6                                                       
CONECT    5    2   16                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16    5   18                                                       
CONECT   17   15   18                                                       
CONECT   18    3   16   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0302455
HETATM    1  C1  UNL     1       7.492   0.565  -1.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.674  -0.553  -0.528  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.193  -0.076   0.798  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.363  -1.081   1.544  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.128  -1.502   0.830  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.189  -0.347   0.544  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.951  -0.830  -0.182  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.080   0.386  -0.421  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.180  -0.027  -1.147  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.045   1.200  -1.384  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.439   1.869  -0.099  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.201   0.917   0.759  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.460   0.442   0.070  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.222  -0.517   0.973  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.625   0.123   2.269  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.303  -1.247   0.267  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.374  -0.434  -0.349  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.168   0.432   0.543  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.785   1.346  -1.563  1.00  0.00           H  
HETATM   20  H2  UNL     1       8.073   0.216  -2.029  1.00  0.00           H  
HETATM   21  H3  UNL     1       8.140   1.036  -0.379  1.00  0.00           H  
HETATM   22  H4  UNL     1       7.291  -1.448  -0.500  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.774  -0.672  -1.194  1.00  0.00           H  
HETATM   24  H6  UNL     1       7.054   0.202   1.433  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.588   0.843   0.671  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.974  -1.975   1.742  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.072  -0.670   2.530  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.329  -2.085  -0.096  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.570  -2.194   1.501  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.853   0.105   1.487  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.684   0.385  -0.138  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.297  -1.252  -1.159  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.464  -1.575   0.447  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.633   1.117  -1.031  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.809   0.775   0.586  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.043  -0.501  -2.117  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.767  -0.740  -0.531  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.952   0.987  -1.972  1.00  0.00           H  
HETATM   39  H21 UNL     1      -0.465   1.966  -1.967  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.080   2.753  -0.358  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.552   2.277   0.445  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.588   0.084   1.141  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.564   1.512   1.650  1.00  0.00           H  
HETATM   44  H26 UNL     1      -4.037   1.341  -0.189  1.00  0.00           H  
HETATM   45  H27 UNL     1      -3.132  -0.152  -0.820  1.00  0.00           H  
HETATM   46  H28 UNL     1      -3.451  -1.302   1.248  1.00  0.00           H  
HETATM   47  H29 UNL     1      -5.542  -0.311   2.703  1.00  0.00           H  
HETATM   48  H30 UNL     1      -4.690   1.242   2.161  1.00  0.00           H  
HETATM   49  H31 UNL     1      -3.837  -0.014   3.068  1.00  0.00           H  
HETATM   50  H32 UNL     1      -4.833  -1.867  -0.531  1.00  0.00           H  
HETATM   51  H33 UNL     1      -5.733  -1.984   0.987  1.00  0.00           H  
HETATM   52  H34 UNL     1      -5.932   0.219  -1.154  1.00  0.00           H  
HETATM   53  H35 UNL     1      -7.061  -1.120  -0.889  1.00  0.00           H  
HETATM   54  H36 UNL     1      -7.565  -0.038   1.445  1.00  0.00           H  
HETATM   55  H37 UNL     1      -6.625   1.400   0.752  1.00  0.00           H  
HETATM   56  H38 UNL     1      -8.076   0.772  -0.041  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   42   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   15   47   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   54   55   56
END

HMDB0302455
     RDKit          3D
4-Methylheptadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.4917    0.5655   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -0.5528   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -0.0759    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.0805    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.5017    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.3475    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -0.8297   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.3858   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.0267   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.2003   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8688   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.9174    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    0.4417    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.5168    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    0.1226    2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -1.2466    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743   -0.4342   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.4324    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846    1.3459   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.2156   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0364   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -1.4483   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -0.6720   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    0.2018    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.8426    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -1.9752    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.6702    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -2.0853   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -2.1939    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.1046    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3851   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.2523   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -1.5748    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.1168   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.7751    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.5014   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -0.7398   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    0.9867   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.9663   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.7534   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    2.2773    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.0845    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.5121    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.3412   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -0.1524   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.3022    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.3108    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    1.2424    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.0142    3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.8670   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -1.9839    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    0.2186   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -1.1196   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -0.0375    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    1.4004    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763    0.7723   -0.0414 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
 13 14  1  0
 14 15  1  0
 14 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
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 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

254.502

Monoisotopic Molecular Weight

254.297351224

IUPAC Name

4-methylheptadecane

Traditional Name

4-methylheptadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(C)CCC

InChI Identifier

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

InChI Key

YPPNOYRCEQRCHY-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

Hydrocarbons (LMFA11000694 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302455)

Food

Vegetable

Fruit vegetable

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
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	37.14 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
AllCCS	[M+H]+	180.152	32859911
AllCCS	[M+H-H2O]+	177.058	32859911
AllCCS	[M+Na]+	183.846	32859911
AllCCS	[M+NH4]+	183.021	32859911
AllCCS	[M-H]-	177.021	32859911
AllCCS	[M+Na-2H]-	178.746	32859911
AllCCS	[M+HCOO]-	180.784	32859911
DeepCCS	[M+H]+	169.521	30932474
DeepCCS	[M-H]-	165.596	30932474
DeepCCS	[M-2H]-	203.214	30932474
DeepCCS	[M+Na]+	178.879	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 10V, Positive-QTOF	splash10-0a4i-1190000000-7623fcd1bd5e570db9db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 20V, Positive-QTOF	splash10-0a4i-7960000000-a21a228f02c035939640	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 40V, Positive-QTOF	splash10-05to-9300000000-701f8e21bcb666c842c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 10V, Negative-QTOF	splash10-0udi-0090000000-1f5de09ba5206ee2db8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 20V, Negative-QTOF	splash10-0udi-0090000000-3766ff986d5611169fdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 40V, Negative-QTOF	splash10-000i-5960000000-319d7c088af48c6a4dc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 10V, Positive-QTOF	splash10-0a4i-4190000000-807d93eeb26b37a13359	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 20V, Positive-QTOF	splash10-05i0-9200000000-ab14943a3387dcff337e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 40V, Positive-QTOF	splash10-052f-9000000000-12e232aa8fb26f867540	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 10V, Negative-QTOF	splash10-0udi-0090000000-3888b814c6299cd981dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 20V, Negative-QTOF	splash10-0udi-0090000000-3888b814c6299cd981dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylheptadecane 40V, Negative-QTOF	splash10-0udi-1790000000-f16327de5ce209945f1a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004631

KNApSAcK ID

Not Available

Chemspider ID

453811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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-Methylheptadecane (HMDB0302455)

MOL for HMDB0302455 (4-Methylheptadecane)

3D MOL for HMDB0302455 (4-Methylheptadecane)

3D SDF for HMDB0302455 (4-Methylheptadecane)

3D-SDF for HMDB0302455 (4-Methylheptadecane)

PDB for HMDB0302455 (4-Methylheptadecane)

3D PDB for HMDB0302455 (4-Methylheptadecane)

SMILES for HMDB0302455 (4-Methylheptadecane)

INCHI for HMDB0302455 (4-Methylheptadecane)

Structure for HMDB0302455 (4-Methylheptadecane)

3D Structure for HMDB0302455 (4-Methylheptadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra