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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:11 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061866

Secondary Accession Numbers

HMDB61866

Metabolite Identification

Common Name

Tricosane

Description

Tricosane, also known as CH3-[CH2]21-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. Thus, tricosane is considered to be a hydrocarbon lipid molecule. Tricosane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tricosane is an alkane tasting compound. Outside of the human body, Tricosane has been detected, but not quantified in, common hazelnuts. This could make tricosane a potential biomarker for the consumption of these foods. A straight chain alkane containing 23 carbon atoms.

Structure

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

HMDB0061866
     RDKit          3D
Tricosane
 71 70  0  0  0  0  0  0  0  0999 V2000
    7.0310   -1.2591   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -1.2783   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -1.5336    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -0.3371    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.5493    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.3952    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.7444    2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    1.4919    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    1.8012    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.5721    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.9425    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.7832    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    2.2293    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.2870    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.2611   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.7725   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    1.6955   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    1.0935   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.1164   -2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -0.6834   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128   -1.1182   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205   -1.6926   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226   -2.1500    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.9823   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035   -1.5276   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.2481   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515   -2.0700   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361   -0.2887   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -1.5513    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -2.4453    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    0.5833    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -0.5292    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -0.6979    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188   -1.5662    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    1.4048    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    0.0993    4.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -0.2225    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.3391    3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.9933    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    2.5176    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.3901    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.3486   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.0770   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.0854    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.5109   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.0119    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    1.3611    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    2.7310    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.9098    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.9865    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    0.7209    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.8275    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.6276    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.2014    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.1186   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.3226   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    2.6268   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.9629   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809    0.7940   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567    1.8874   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.1006   -3.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -0.9395   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.1708   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -1.4567   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.2098   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.8145   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874   -2.4913   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1297   -0.8909   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -3.2380    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.5675    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8984   -1.9075    0.4298 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
M  END


  Mrv1652303202019002D          

 23 22  0  0  0  0            999 V2000
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -7.5572    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061866

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3

> <INCHI_KEY>
FIGVVZUWCLSUEI-UHFFFAOYSA-N

> <FORMULA>
C23H48

> <MOLECULAR_WEIGHT>
324.6272

> <EXACT_MASS>
324.375601536

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.38160789233499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosane

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
10.688805197666667

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
107.62519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061866
     RDKit          3D
Tricosane
 71 70  0  0  0  0  0  0  0  0999 V2000
    7.0310   -1.2591   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -1.2783   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -1.5336    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -0.3371    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.5493    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.3952    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.7444    2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    1.4919    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    1.8012    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.5721    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.9425    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.7832    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    2.2293    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.2870    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.2611   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.7725   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    1.6955   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    1.0935   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.1164   -2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -0.6834   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128   -1.1182   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205   -1.6926   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226   -2.1500    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.9823   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035   -1.5276   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.2481   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515   -2.0700   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361   -0.2887   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -1.5513    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -2.4453    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    0.5833    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -0.5292    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -0.6979    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188   -1.5662    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    1.4048    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    0.0993    4.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -0.2225    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.3391    3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.9933    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    2.5176    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.3901    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.3486   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.0770   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.0854    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.5109   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.0119    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    1.3611    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    2.7310    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.9098    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.9865    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    0.7209    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.8275    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.6276    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.2014    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.1186   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.3226   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    2.6268   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.9629   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809    0.7940   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567    1.8874   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.1006   -3.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -0.9395   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.1708   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -1.4567   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.2098   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.8145   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874   -2.4913   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1297   -0.8909   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -3.2380    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.5675    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8984   -1.9075    0.4298 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  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      47.106 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.439 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.105 -14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.772 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.438 -14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.104 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.771 -14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.437 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.103 -14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.436 -14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.102 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.768 -14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.101 -14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.767 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.434 -14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.766 -14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.440 -14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.774 -13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.107 -14.107   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0061866
HETATM    1  C1  UNL     1       7.031  -1.259  -1.827  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.251  -1.278  -0.934  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.837  -1.534   0.500  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.877  -0.337   0.850  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.450  -0.549   2.244  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.627   0.395   2.981  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.282   0.744   2.481  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.192   1.492   1.200  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.730   1.801   0.841  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.914   0.572   0.682  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.484   0.943   0.292  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.170   1.783   1.313  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.551   2.229   1.091  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.669   1.287   0.991  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.717   0.261  -0.059  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.655   0.772  -1.471  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.752   1.696  -1.856  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.138   1.094  -1.751  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.284  -0.116  -2.641  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.672  -0.683  -2.528  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.013  -1.118  -1.142  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.420  -1.693  -1.123  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.823  -2.150   0.252  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.259  -1.982  -1.520  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.404  -1.528  -2.856  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.578  -0.248  -1.904  1.00  0.00           H  
HETATM   27  H4  UNL     1       8.952  -2.070  -1.272  1.00  0.00           H  
HETATM   28  H5  UNL     1       8.736  -0.289  -1.040  1.00  0.00           H  
HETATM   29  H6  UNL     1       8.681  -1.551   1.185  1.00  0.00           H  
HETATM   30  H7  UNL     1       7.214  -2.445   0.566  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.416   0.583   0.642  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.072  -0.529   0.073  1.00  0.00           H  
HETATM   33  H10 UNL     1       7.415  -0.698   2.847  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.919  -1.566   2.270  1.00  0.00           H  
HETATM   35  H12 UNL     1       6.180   1.405   3.090  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.516   0.099   4.078  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.690  -0.222   2.427  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.690   1.339   3.240  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.671   0.993   0.387  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.631   2.518   1.403  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.366   2.390   1.709  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.747   2.349  -0.114  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.284  -0.077  -0.144  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.875  -0.085   1.578  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.535   1.511  -0.673  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.016  -0.012   0.036  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.076   1.361   2.354  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.467   2.731   1.395  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.805   2.910   1.983  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.542   2.986   0.247  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.776   0.721   1.982  1.00  0.00           H  
HETATM   52  H29 UNL     1      -3.677   1.827   0.956  1.00  0.00           H  
HETATM   53  H30 UNL     1      -2.091  -0.628   0.035  1.00  0.00           H  
HETATM   54  H31 UNL     1      -3.783  -0.201   0.045  1.00  0.00           H  
HETATM   55  H32 UNL     1      -2.566  -0.119  -2.134  1.00  0.00           H  
HETATM   56  H33 UNL     1      -1.698   1.323  -1.579  1.00  0.00           H  
HETATM   57  H34 UNL     1      -3.670   2.627  -1.283  1.00  0.00           H  
HETATM   58  H35 UNL     1      -3.610   1.963  -2.923  1.00  0.00           H  
HETATM   59  H36 UNL     1      -5.381   0.794  -0.720  1.00  0.00           H  
HETATM   60  H37 UNL     1      -5.857   1.887  -2.036  1.00  0.00           H  
HETATM   61  H38 UNL     1      -5.000   0.101  -3.692  1.00  0.00           H  
HETATM   62  H39 UNL     1      -4.589  -0.939  -2.321  1.00  0.00           H  
HETATM   63  H40 UNL     1      -7.367   0.171  -2.773  1.00  0.00           H  
HETATM   64  H41 UNL     1      -6.879  -1.457  -3.295  1.00  0.00           H  
HETATM   65  H42 UNL     1      -7.077  -0.210  -0.474  1.00  0.00           H  
HETATM   66  H43 UNL     1      -6.297  -1.814  -0.687  1.00  0.00           H  
HETATM   67  H44 UNL     1      -8.487  -2.491  -1.871  1.00  0.00           H  
HETATM   68  H45 UNL     1      -9.130  -0.891  -1.434  1.00  0.00           H  
HETATM   69  H46 UNL     1      -8.622  -3.238   0.411  1.00  0.00           H  
HETATM   70  H47 UNL     1      -8.243  -1.567   0.991  1.00  0.00           H  
HETATM   71  H48 UNL     1      -9.898  -1.907   0.430  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   69   70   71
END

HMDB0061866
     RDKit          3D
Tricosane
 71 70  0  0  0  0  0  0  0  0999 V2000
    7.0310   -1.2591   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -1.2783   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -1.5336    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -0.3371    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.5493    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.3952    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.7444    2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    1.4919    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    1.8012    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.5721    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.9425    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.7832    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    2.2293    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.2870    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.2611   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.7725   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    1.6955   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    1.0935   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.1164   -2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -0.6834   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128   -1.1182   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205   -1.6926   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226   -2.1500    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.9823   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035   -1.5276   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.2481   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515   -2.0700   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361   -0.2887   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -1.5513    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -2.4453    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    0.5833    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -0.5292    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -0.6979    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188   -1.5662    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    1.4048    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    0.0993    4.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -0.2225    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.3391    3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.9933    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    2.5176    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.3901    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.3486   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.0770   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.0854    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.5109   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.0119    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    1.3611    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    2.7310    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.9098    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.9865    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    0.7209    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.8275    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.6276    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.2014    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.1186   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.3226   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    2.6268   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.9629   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809    0.7940   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567    1.8874   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.1006   -3.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -0.9395   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.1708   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -1.4567   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.2098   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.8145   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874   -2.4913   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1297   -0.8909   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -3.2380    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.5675    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8984   -1.9075    0.4298 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]21-CH3	ChEBI
N-Tricosane	ChEBI

Chemical Formula

C₂₃H₄₈

Average Molecular Weight

324.6272

Monoisotopic Molecular Weight

324.375601536

IUPAC Name

tricosane

Traditional Name

tricosane

CAS Registry Number

638-67-5

SMILES

CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3

InChI Key

FIGVVZUWCLSUEI-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:32934 )
Hydrocarbons (LMFA11000589 )
an alkane (CPD-7947 )

Ontology

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061866)

Food

Fruit

Tropical fruit

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

Berry

Black elderberry (FooDB: FOOD00166)

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Herb and spice

Spice

Allspice (FooDB: FOOD00287)
Cardamom (FooDB: FOOD00074)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Herb

Linden (FooDB: FOOD00184)

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	5.0e-06 g/L	ALOGPS
logP	10.3	ALOGPS
logP	10.69	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	107.63 m³·mol⁻¹	ChemAxon
Polarizability	48.38 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]+	188.992	31661259
DarkChem	[M-H]-	189.628	31661259
DeepCCS	[M+H]+	185.159	30932474
DeepCCS	[M-H]-	182.216	30932474
DeepCCS	[M-2H]-	218.045	30932474
DeepCCS	[M+Na]+	194.004	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	207.9	32859911
AllCCS	[M+Na]+	208.6	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.46 minutes	32390414
Predicted by Siyang on May 30, 2022	36.7636 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4149.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1248.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	448.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	748.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	774.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1580.6 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	1568.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3368.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	936.6 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	2818.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1306.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	884.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1235.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	950.8 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricosane	CCCCCCCCCCCCCCCCCCCCCCC	2308.7	Standard polar	33892256
Tricosane	CCCCCCCCCCCCCCCCCCCCCCC	2306.8	Standard non polar	33892256
Tricosane	CCCCCCCCCCCCCCCCCCCCCCC	2303.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tricosane GC-MS (Non-derivatized)	splash10-00dr-9200000000-6ce67e956bf5dac601a3	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tricosane EI-B (Non-derivatized)	splash10-052f-9000000000-57d59760fb19a88b8aae	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tricosane EI-B (Non-derivatized)	splash10-0a4l-9000000000-b55658471f93057544d6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-8960000000-7d2c02ef4beea8e4c599	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 10V, Positive-QTOF	splash10-004i-0019000000-21194b8f6f55536b6e3b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 20V, Positive-QTOF	splash10-004i-6779000000-bb139f49b93ab35c2a4a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 40V, Positive-QTOF	splash10-0006-9370000000-867d3736d944d5f7a245	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 10V, Negative-QTOF	splash10-00di-0009000000-6748472bcf5ce294c17a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 20V, Negative-QTOF	splash10-00di-0009000000-cbe2cd4618d19fec9134	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 40V, Negative-QTOF	splash10-0abc-4894000000-b21c5571f5fc02205846	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 10V, Negative-QTOF	splash10-00di-0009000000-816e61fc29902f085fce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 20V, Negative-QTOF	splash10-00di-0009000000-816e61fc29902f085fce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 40V, Negative-QTOF	splash10-00di-2289000000-a94501583f3dbf18f1b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 10V, Positive-QTOF	splash10-004i-2009000000-62dd05381d6365b8575c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 20V, Positive-QTOF	splash10-0adi-9003000000-3b3fa620557b20cc73c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosane 40V, Positive-QTOF	splash10-0a4l-9000000000-83b2b675a83cbfe18f0d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12534

PDB ID

Not Available

ChEBI ID

32934

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

Cassagne C, Lessire R: Studies on alkane biosynthesis in epidermis of Allium porrum L. leaves. Direct synthesis of tricosane from lignoceric acid. Arch Biochem Biophys. 1974 Nov;165(1):274-80. [PubMed:4441076 ]
Sloutskin E, Sirota EB, Kraack H, Ocko BM, Deutsch M: Surface freezing in n-alkane solutions: the relation to bulk phases. Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Sep;64(3 Pt 1):031708. Epub 2001 Aug 29. [PubMed:11580356 ]
Bernhardt PV, Bramley R, Geue RJ, Ralph SF, Sargeson AM: An expanded cavity hexaamine cage for copper(II). Dalton Trans. 2007 Mar 28;(12):1244-9. Epub 2007 Feb 19. [PubMed:17353957 ]
Ellis TK, Clayton SM Jr, Powell DR, Taylor RW: 21-(4-Methyl-phenyl-sulfon-yl)-4,7,13,16-tetra-oxa-1,10,21-triaza-bicyclo-[8.8.5] tricosane-19,23-dione: an N-tosyl-ated macrobicyclic dilactam. Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1533. doi: 10.1107/S1600536811018873. Epub 2011 May 28. [PubMed:21754893 ]
Jung N, Yun M, Jeon S: Phase transitions between the rotator phases of paraffin investigated using silicon microcantilevers. J Chem Phys. 2012 Mar 14;136(10):104903. doi: 10.1063/1.3692296. [PubMed:22423857 ]
Miguel MG, Nunes S, Cruz C, Duarte J, Antunes MD, Cavaco AM, Mendes MD, Lima AS, Pedro LG, Barroso JG, Figueiredo AC: Propolis volatiles characterisation from acaricide-treated and -untreated beehives maintained at Algarve (Portugal). Nat Prod Res. 2013 Apr;27(8):743-9. doi: 10.1080/14786419.2012.696261. Epub 2012 Jun 25. [PubMed:22724515 ]
Wikipedia [Link]
Donald W. Hildebrandt, Richard E. Keyel, 'Method for controlling insects of the family vespidae utilizing interspecific insecticidal bait.' U.S. Patent US4851218, issued May, 1980. [Link]

Showing metabocard for Tricosane (HMDB0061866)

MOL for HMDB0061866 (Tricosane)

3D MOL for HMDB0061866 (Tricosane)

3D SDF for HMDB0061866 (Tricosane)

3D-SDF for HMDB0061866 (Tricosane)

PDB for HMDB0061866 (Tricosane)

3D PDB for HMDB0061866 (Tricosane)

SMILES for HMDB0061866 (Tricosane)

INCHI for HMDB0061866 (Tricosane)

Structure for HMDB0061866 (Tricosane)

3D Structure for HMDB0061866 (Tricosane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra