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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:28:43 UTC

Update Date

2022-03-07 02:53:50 UTC

HMDB ID

HMDB0033721

Secondary Accession Numbers

HMDB33721

Metabolite Identification

Common Name

Octadecane

Description

Octadecane, also known as CH3-[CH2]16-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. Octadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, octadecane is considered to be a hydrocarbon lipid molecule. Octadecane is an alkane tasting compound. Octadecane has been detected, but not quantified, in several different foods, such as papaya, corianders, sunflowers, kohlrabis, and parsnips.

Structure

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

HMDB0033721
     RDKit          3D
Octadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.7637    1.4476    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.1048    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.3151    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.7450    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.4015    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.4634    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.5692   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.2797   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.1293   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -1.4113   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -1.8211   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.8351   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.4733   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.5763   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -1.2805    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060   -0.4646    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    0.8715    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.7531    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8321    1.6510    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.2216    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725    1.4899    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.6669    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    0.1911   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -0.3574    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -1.3141    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    1.7021    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.7105   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.5598    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.3301    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.3069    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    2.4524    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    1.8753   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.3380   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.4826   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.5420   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.2731    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.6591   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -2.2418   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3685   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -2.7928   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.0215    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    0.1207   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.6350   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.6514    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.4481   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    0.4293   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.5105   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -2.2377   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -1.4497    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557   -0.3412   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   -1.0433    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253    1.3905    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    1.5058    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    0.7429    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519    1.6536    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -0.1279    2.7374 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
 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
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END


  Mrv1652303202019012D          

 18 17  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033721

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

> <INCHI_KEY>
RZJRJXONCZWCBN-UHFFFAOYSA-N

> <FORMULA>
C18H38

> <MOLECULAR_WEIGHT>
254.4943

> <EXACT_MASS>
254.297351216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62473305787496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecane

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
8.465961872666666

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.6202

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033721
     RDKit          3D
Octadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.7637    1.4476    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.1048    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.3151    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.7450    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.4015    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.4634    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.5692   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.2797   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.1293   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -1.4113   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -1.8211   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.8351   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.4733   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.5763   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -1.2805    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060   -0.4646    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    0.8715    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.7531    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8321    1.6510    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.2216    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725    1.4899    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.6669    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    0.1911   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -0.3574    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -1.3141    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    1.7021    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.7105   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.5598    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.3301    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.3069    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    2.4524    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    1.8753   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.3380   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.4826   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.5420   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.2731    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.6591   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -2.2418   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3685   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -2.7928   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.0215    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    0.1207   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.6350   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.6514    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.4481   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    0.4293   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.5105   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -2.2377   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -1.4497    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557   -0.3412   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   -1.0433    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253    1.3905    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    1.5058    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    0.7429    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519    1.6536    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -0.1279    2.7374 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
 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
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END

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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  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   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0033721
HETATM    1  C1  UNL     1       7.764   1.448   0.506  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.334   0.105   0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.048  -0.315   0.684  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.998   0.745   0.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.670   0.401   0.984  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.662   1.463   0.628  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.456   1.569  -0.870  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.962   0.280  -1.461  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.633  -0.129  -0.850  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.163  -1.411  -1.452  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.136  -1.821  -0.852  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.263  -0.835  -1.041  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.480  -1.473  -0.354  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.690  -0.576  -0.472  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.832  -1.281   0.228  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.106  -0.465   0.171  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.938   0.871   0.828  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.563   0.753   2.283  1.00  0.00           C  
HETATM   19  H1  UNL     1       8.832   1.651   0.291  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.176   2.222   0.013  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.572   1.490   1.614  1.00  0.00           H  
HETATM   22  H4  UNL     1       8.125  -0.667   0.132  1.00  0.00           H  
HETATM   23  H5  UNL     1       7.163   0.191  -1.091  1.00  0.00           H  
HETATM   24  H6  UNL     1       6.234  -0.357   1.773  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.723  -1.314   0.354  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.336   1.702   0.741  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.906   0.710  -0.763  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.322  -0.560   0.528  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.749   0.330   2.069  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.715   1.307   1.159  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.054   2.452   0.972  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.362   1.875  -1.399  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.685   2.338  -1.072  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.748   0.483  -2.540  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.693  -0.542  -1.430  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.741  -0.273   0.235  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.132   0.659  -0.997  1.00  0.00           H  
HETATM   38  H20 UNL     1       0.884  -2.242  -1.247  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.062  -1.368  -2.558  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.443  -2.793  -1.304  1.00  0.00           H  
HETATM   41  H23 UNL     1      -1.038  -2.021   0.238  1.00  0.00           H  
HETATM   42  H24 UNL     1      -2.011   0.121  -0.515  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.472  -0.635  -2.111  1.00  0.00           H  
HETATM   44  H26 UNL     1      -3.173  -1.651   0.696  1.00  0.00           H  
HETATM   45  H27 UNL     1      -3.627  -2.448  -0.835  1.00  0.00           H  
HETATM   46  H28 UNL     1      -4.522   0.429  -0.097  1.00  0.00           H  
HETATM   47  H29 UNL     1      -4.917  -0.510  -1.568  1.00  0.00           H  
HETATM   48  H30 UNL     1      -5.987  -2.238  -0.312  1.00  0.00           H  
HETATM   49  H31 UNL     1      -5.512  -1.450   1.269  1.00  0.00           H  
HETATM   50  H32 UNL     1      -7.456  -0.341  -0.852  1.00  0.00           H  
HETATM   51  H33 UNL     1      -7.873  -1.043   0.732  1.00  0.00           H  
HETATM   52  H34 UNL     1      -7.925   1.391   0.782  1.00  0.00           H  
HETATM   53  H35 UNL     1      -6.211   1.506   0.298  1.00  0.00           H  
HETATM   54  H36 UNL     1      -5.469   0.743   2.391  1.00  0.00           H  
HETATM   55  H37 UNL     1      -6.952   1.654   2.815  1.00  0.00           H  
HETATM   56  H38 UNL     1      -7.046  -0.128   2.737  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   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   54   55   56
END

HMDB0033721
     RDKit          3D
Octadecane
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.7637    1.4476    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.1048    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.3151    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.7450    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.4015    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.4634    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.5692   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.2797   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.1293   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -1.4113   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -1.8211   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.8351   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.4733   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.5763   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -1.2805    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060   -0.4646    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    0.8715    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.7531    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8321    1.6510    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.2216    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725    1.4899    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -0.6669    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    0.1911   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -0.3574    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -1.3141    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    1.7021    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.7105   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.5598    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.3301    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.3069    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    2.4524    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    1.8753   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.3380   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.4826   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.5420   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.2731    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.6591   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -2.2418   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3685   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -2.7928   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.0215    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    0.1207   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.6350   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.6514    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.4481   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    0.4293   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.5105   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -2.2377   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -1.4497    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557   -0.3412   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   -1.0433    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253    1.3905    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    1.5058    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    0.7429    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519    1.6536    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -0.1279    2.7374 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
 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
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]16-CH3	ChEBI
N-Octadecane	ChEBI
Oktadekan	ChEBI
Octadecane, 1-(14)C-labeled CPD	MeSH
Octadecane, 14C-labeled CPD	MeSH

Chemical Formula

C₁₈H₃₈

Average Molecular Weight

254.4943

Monoisotopic Molecular Weight

254.297351216

IUPAC Name

octadecane

Traditional Name

octadecane

CAS Registry Number

593-45-3

SMILES

CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

InChI Key

RZJRJXONCZWCBN-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:32926 )
Hydrocarbons (LMFA11000581 )

Ontology

Physiological effect

Organoleptic effect

Odor

Alkane

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033721)
Cell membrane (HMDB: HMDB0033721)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Excreta

Biofluid or Excreta

Feces (PMID: 21494609)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033721)

Source

Exogenous

Exogenous (HMDB: HMDB0033721)

Food

Food (HMDB: HMDB0033721)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)
Papaya (FooDB: FOOD00041)
Tamarind (FooDB: FOOD00180)

Pome

Asian pear (FooDB: FOOD00291)

Berry

Black elderberry (FooDB: FOOD00166)

Herb and spice

Herb

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Allspice (FooDB: FOOD00287)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)
Parsnip (FooDB: FOOD00129)

Gourd

Watermelon (FooDB: FOOD00052)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0033721)
Cucurbitaceae (HMDB: HMDB0033721)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033721)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	28 °C	Not Available
Boiling Point	316.00 to 317.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	6.0e-06 mg/mL at 25 °C	Not Available
LogP	9.878 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	9.31	ALOGPS
logP	8.47	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	15	ChemAxon
Refractivity	84.62 m³·mol⁻¹	ChemAxon
Polarizability	37.62 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]+	168.51	31661259
DarkChem	[M-H]-	169.14	31661259
DeepCCS	[M+H]+	168.787	30932474
DeepCCS	[M-H]-	165.328	30932474
DeepCCS	[M-2H]-	202.498	30932474
DeepCCS	[M+Na]+	178.161	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	183.0	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.13 minutes	32390414
Predicted by Siyang on May 30, 2022	30.97 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	56.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3518.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1075.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	389.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	670.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	649.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1335.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1335.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	146.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2817.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	811.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2424.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1085.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	766.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1074.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	831.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octadecane	CCCCCCCCCCCCCCCCCC	1815.4	Standard polar	33892256
Octadecane	CCCCCCCCCCCCCCCCCC	1802.3	Standard non polar	33892256
Octadecane	CCCCCCCCCCCCCCCCCC	1804.5	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Membrane

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