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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:31:50 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059830

Secondary Accession Numbers

HMDB59830

Metabolite Identification

Common Name

Heptadecane

Description

Heptadecane, also known as CH3-[CH2]15-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Heptadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is an organic compound, an alkane hydrocarbon with the chemical formula C17H36. The most compact and branched isomer would be tetra-tert-butylmethane, but its existence is believed to be impossible due to steric hindrance. The name may refer to any of 24894 theoretically possible structural isomers, or to a mixture thereof. Heptadecane is an alkane tasting compound. heptadecane has been detected, but not quantified, in several different foods, such as lemon balms, coconuts, orange bell peppers, allspices, and pepper (c. annuum). This could make heptadecane a potential biomarker for the consumption of these foods. In the IUPAC nomenclature, the name of this compound is simply heptadecane, since the other isomers are viewed and named as alkyl-substituted versions of smaller alkanes. The unbranched isomer is normal or n-heptadecane, CH3(CH2)15CH3. Indeed, it is believed to be the smallest "impossible" alkane.

Structure

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

HMDB0059830
     RDKit          3D
Heptadecane
 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.2261    0.9462   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    0.1420   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    0.8769    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.2604    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.1148    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -1.1604   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.3556   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.7898    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -1.9895   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -0.7520   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.3190    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.5959   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.6526   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    1.2406   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -0.1591    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.2908    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.0307    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    0.6566   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    2.0255   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    0.7169   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -0.8613   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.0952   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.8639    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    1.1801    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.6332    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.9487    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.3608    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.8120    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.9844   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.1737    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -2.1600   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -0.4104   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.0927    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.7778    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.3453    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.7661   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.0579   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.3610   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.0558    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.5666    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.0848   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.2887    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.2119   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.7613   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.9134    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    1.4304   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.5088    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.8973   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    0.3923    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -1.3371    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.0819   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    1.0824    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -0.6176    0.3873 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
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END


  Mrv1652303202019012D          

 17 16  0  0  0  0            999 V2000
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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>
HMDB0059830

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3

> <INCHI_KEY>
NDJKXXJCMXVBJW-UHFFFAOYSA-N

> <FORMULA>
C17H36

> <MOLECULAR_WEIGHT>
240.4677

> <EXACT_MASS>
240.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.476165123051786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecane

> <ALOGPS_LOGP>
9.01

> <JCHEM_LOGP>
8.021393207666666

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.0192

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059830
     RDKit          3D
Heptadecane
 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.2261    0.9462   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    0.1420   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    0.8769    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.2604    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.1148    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -1.1604   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.3556   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.7898    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -1.9895   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -0.7520   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.3190    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.5959   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.6526   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    1.2406   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -0.1591    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.2908    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.0307    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    0.6566   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    2.0255   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    0.7169   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -0.8613   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.0952   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.8639    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    1.1801    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.6332    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.9487    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.3608    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.8120    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.9844   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.1737    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -2.1600   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -0.4104   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.0927    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.7778    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.3453    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.7661   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.0579   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.3610   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.0558    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.5666    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.0848   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.2887    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.2119   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.7613   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.9134    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    1.4304   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.5088    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.8973   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    0.3923    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -1.3371    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.0819   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    1.0824    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -0.6176    0.3873 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
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.841 -10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0059830
HETATM    1  C1  UNL     1      -7.226   0.946  -0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.014   0.142  -0.322  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.366   0.877   0.783  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.268   0.260   1.493  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.020  -0.115   0.822  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.003  -1.160  -0.215  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.560  -1.356  -0.719  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.644  -1.790   0.358  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.737  -1.990  -0.234  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.319  -0.752  -0.857  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.422   0.319   0.206  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.987   1.596  -0.264  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.320   1.653  -0.870  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.518   1.241  -0.098  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.624  -0.159   0.366  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.971  -0.291   1.096  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.117   0.031   0.190  1.00  0.00           C  
HETATM   18  H1  UNL     1      -7.446   0.657  -1.897  1.00  0.00           H  
HETATM   19  H2  UNL     1      -7.015   2.025  -0.840  1.00  0.00           H  
HETATM   20  H3  UNL     1      -8.081   0.717  -0.198  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.342  -0.861  -0.029  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.365   0.095  -1.235  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.987   1.864   0.347  1.00  0.00           H  
HETATM   24  H7  UNL     1      -6.172   1.180   1.528  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.690  -0.633   2.091  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.000   0.949   2.387  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.260  -0.361   1.635  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.560   0.812   0.339  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.591  -0.984  -1.114  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.299  -2.174   0.173  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.599  -2.160  -1.494  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.226  -0.410  -1.169  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.534  -1.093   1.193  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.918  -2.778   0.794  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.433  -2.345   0.546  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.650  -2.766  -1.045  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.339  -1.058  -1.221  1.00  0.00           H  
HETATM   38  H21 UNL     1       0.715  -0.361  -1.696  1.00  0.00           H  
HETATM   39  H22 UNL     1       1.725  -0.056   1.186  1.00  0.00           H  
HETATM   40  H23 UNL     1       0.300   0.567   0.401  1.00  0.00           H  
HETATM   41  H24 UNL     1       1.210   2.085  -0.931  1.00  0.00           H  
HETATM   42  H25 UNL     1       1.986   2.289   0.634  1.00  0.00           H  
HETATM   43  H26 UNL     1       3.349   1.212  -1.914  1.00  0.00           H  
HETATM   44  H27 UNL     1       3.499   2.761  -1.111  1.00  0.00           H  
HETATM   45  H28 UNL     1       4.631   1.913   0.799  1.00  0.00           H  
HETATM   46  H29 UNL     1       5.454   1.430  -0.718  1.00  0.00           H  
HETATM   47  H30 UNL     1       3.896  -0.509   1.102  1.00  0.00           H  
HETATM   48  H31 UNL     1       4.620  -0.897  -0.466  1.00  0.00           H  
HETATM   49  H32 UNL     1       5.912   0.392   1.959  1.00  0.00           H  
HETATM   50  H33 UNL     1       6.100  -1.337   1.450  1.00  0.00           H  
HETATM   51  H34 UNL     1       6.886  -0.082  -0.882  1.00  0.00           H  
HETATM   52  H35 UNL     1       7.446   1.082   0.383  1.00  0.00           H  
HETATM   53  H36 UNL     1       8.016  -0.618   0.387  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   51   52   53
END

HMDB0059830
     RDKit          3D
Heptadecane
 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.2261    0.9462   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    0.1420   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    0.8769    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.2604    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.1148    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -1.1604   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.3556   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.7898    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -1.9895   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -0.7520   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.3190    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.5959   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.6526   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    1.2406   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -0.1591    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.2908    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.0307    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    0.6566   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    2.0255   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    0.7169   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -0.8613   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.0952   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.8639    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    1.1801    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.6332    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.9487    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.3608    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.8120    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.9844   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -2.1737    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -2.1600   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -0.4104   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.0927    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.7778    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.3453    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.7661   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.0579   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.3610   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.0558    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.5666    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.0848   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.2887    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.2119   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.7613   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.9134    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    1.4304   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.5088    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.8973   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    0.3923    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -1.3371    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.0819   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    1.0824    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -0.6176    0.3873 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
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]15-CH3	ChEBI
Heptadekan	ChEBI
N-Heptadecane	ChEBI

Chemical Formula

C₁₇H₃₆

Average Molecular Weight

240.4677

Monoisotopic Molecular Weight

240.281701152

IUPAC Name

heptadecane

Traditional Name

heptadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3

InChI Key

NDJKXXJCMXVBJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:16148 )
Hydrocarbons (C01816 )
Hydrocarbons (LMFA11000003 )
a small molecule (HEPTADECANE-CPD )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Feces (PMID: 21494609)

Cellular substructure

Membrane (HMDB: HMDB0059830)

Source

Exogenous

Exogenous (HMDB: HMDB0059830)

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	1.4e-05 g/L	ALOGPS
logP	9.01	ALOGPS
logP	8.02	ChemAxon
logS	-7.2	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	80.02 m³·mol⁻¹	ChemAxon
Polarizability	35.48 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]+	164.419	31661259
DarkChem	[M-H]-	164.726	31661259
DeepCCS	[M+H]+	167.066	30932474
DeepCCS	[M-H]-	163.046	30932474
DeepCCS	[M-2H]-	200.791	30932474
DeepCCS	[M+Na]+	176.454	30932474
AllCCS	[M+H]+	174.9	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	177.9	32859911
AllCCS	[M+Na]+	178.8	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	173.0	32859911
AllCCS	[M+HCOO]-	174.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptadecane	CCCCCCCCCCCCCCCCC	1714.3	Standard polar	33892256
Heptadecane	CCCCCCCCCCCCCCCCC	1702.3	Standard non polar	33892256
Heptadecane	CCCCCCCCCCCCCCCCC	1704.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptadecane GC-MS (Non-derivatized)	splash10-00dr-9200000000-e60236cd7af59c7681fc	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecane EI-B (Non-derivatized)	splash10-052f-9000000000-4a1e4072537ab44135b1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecane EI-B (Non-derivatized)	splash10-0a4i-9000000000-415b614e80029b0ad229	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecane CI-B (Non-derivatized)	splash10-000i-1190000000-a6359ab2d935d5122c82	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptadecane GC-MS (Non-derivatized)	splash10-00dr-9200000000-e60236cd7af59c7681fc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-7910000000-267d2ca562575b9c866a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9100000000-2907bb734486b688a95f	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 10V, Positive-QTOF	splash10-0006-0090000000-9d54d5ad8d06d03023a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 20V, Positive-QTOF	splash10-0006-6790000000-2d10e1557faf364866fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 40V, Positive-QTOF	splash10-052f-9200000000-c135251d8917220e86b3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 10V, Negative-QTOF	splash10-000i-0090000000-205429686eae7febb7f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 20V, Negative-QTOF	splash10-000i-0090000000-d567700875da9d2c7809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 40V, Negative-QTOF	splash10-000i-6950000000-d0eadf13d426de10b40a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 10V, Negative-QTOF	splash10-000i-0090000000-8a2f2b469fd423c6c0a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 20V, Negative-QTOF	splash10-000i-0090000000-8a2f2b469fd423c6c0a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 40V, Negative-QTOF	splash10-000i-1790000000-a385d699053071c09ec6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 10V, Positive-QTOF	splash10-0006-3090000000-b1aa77faad68c3e4e6f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 20V, Positive-QTOF	splash10-0a4l-9210000000-d68fe161066f3e8a45f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecane 40V, Positive-QTOF	splash10-0a4l-9000000000-eeba181c8fb27787dd85	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Heptadecane

METLIN ID

Not Available

PubChem Compound

12398

PDB ID

Not Available

ChEBI ID

16148

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

Barba C, Santa-Maria G, Herraiz M, Calvo MM: Rapid detection of radiation-induced hydrocarbons in cooked ham. Meat Sci. 2012 Mar;90(3):697-700. doi: 10.1016/j.meatsci.2011.10.016. Epub 2011 Nov 4. [PubMed:22100714 ]
Fujii T, Yamakawa R, Terashima Y, Imura S, Ishigaki K, Kinjo M, Ando T: Propionates and acetates of chiral secondary alcohols: novel sex pheromone components produced by a lichen moth Barsine expressa (Arctiidae: Lithosiinae). J Chem Ecol. 2013 Jan;39(1):28-36. doi: 10.1007/s10886-012-0225-4. Epub 2012 Dec 19. [PubMed:23250706 ]
Kim M, Chung H: Enhancement of the spectral selectivity of complex samples by measuring them in a frozen state at low temperatures in order to improve accuracy for quantitative analysis. Part II. Determination of viscosity for lube base oils using Raman spectroscopy. Analyst. 2013 Mar 7;138(5):1515-22. doi: 10.1039/c2an00023g. [PubMed:23342358 ]
Lambe AT, Onasch TB, Croasdale DR, Wright JP, Martin AT, Franklin JP, Massoli P, Kroll JH, Canagaratna MR, Brune WH, Worsnop DR, Davidovits P: Transitions from functionalization to fragmentation reactions of laboratory secondary organic aerosol (SOA) generated from the OH oxidation of alkane precursors. Environ Sci Technol. 2012 May 15;46(10):5430-7. doi: 10.1021/es300274t. Epub 2012 May 4. [PubMed:22534114 ]
Martinez RM, Barba C, Calvo MM, Santa-Maria G, Herraiz M: Rapid recognition of irradiated dry-cured ham by on-line coupling of reversed-phase liquid chromatography with gas chromatography and mass spectrometry. J Food Prot. 2011 Jun;74(6):960-6. doi: 10.4315/0362-028X.JFP-10-337. [PubMed:21669074 ]

Showing metabocard for Heptadecane (HMDB0059830)

MOL for HMDB0059830 (Heptadecane)

3D MOL for HMDB0059830 (Heptadecane)

3D SDF for HMDB0059830 (Heptadecane)

3D-SDF for HMDB0059830 (Heptadecane)

PDB for HMDB0059830 (Heptadecane)

3D PDB for HMDB0059830 (Heptadecane)

SMILES for HMDB0059830 (Heptadecane)

INCHI for HMDB0059830 (Heptadecane)

Structure for HMDB0059830 (Heptadecane)

3D Structure for HMDB0059830 (Heptadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra