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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:05:14 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034282

Secondary Accession Numbers

HMDB34282

Metabolite Identification

Common Name

Lignocerane

Description

Lignocerane, also known as CH3-[CH2]22-CH3 or N-tetracosane, 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. Lignocerane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, lignocerane is considered to be a hydrocarbon lipid molecule. Lignocerane has been detected, but not quantified, in several different foods, such as lindens, citrus, sunflowers, allspices, and papaya.

Structure

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

HMDB0034282
     RDKit          3D
Lignocerane
 74 73  0  0  0  0  0  0  0  0999 V2000
   -5.9142    3.2413    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    2.3801    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    0.9154    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.5187    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721   -0.9202    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.1393    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.5639    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   -2.9676   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.0866   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.5488   -2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.7599   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.8434   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.0587   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.3934   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.0789   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.9827   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.5939   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    1.4668   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.0634   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.0083    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    0.6717    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    0.5820    2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    1.1482    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.5297    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716    3.1641    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010    4.2862    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    2.8532    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2044    2.7221    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9598    2.4770    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    0.8606    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413    0.3444    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    1.1636    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    0.6529   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -1.6189    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738   -1.1030   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.4128    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.9439    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -2.7162    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -3.2311    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -4.0188   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -2.9050   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -2.2246   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.0249   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -3.6227   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.5074   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -2.0958   -4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -0.6791   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -2.9071   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.5366   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4864   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.1576   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.5177   -3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    0.8569   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.5646   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.1408   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -0.0436   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.5610   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    2.6861   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.1327   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    2.0008    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    1.9766   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.4523   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.5442    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    0.5087   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.0512    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.7848    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.2957    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -0.5028    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    1.0759    3.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2356    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.1446    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    1.1751    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.4247    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -0.4898    0.9081 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
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
M  END


  Mrv1652303202019012D          

 24 23  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034282

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

> <INCHI_KEY>
POOSGDOYLQNASK-UHFFFAOYSA-N

> <FORMULA>
C24H50

> <MOLECULAR_WEIGHT>
338.6538

> <EXACT_MASS>
338.3912516

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.52474062088665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane

> <ALOGPS_LOGP>
10.43

> <JCHEM_LOGP>
11.133373862666668

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
112.22619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034282
     RDKit          3D
Lignocerane
 74 73  0  0  0  0  0  0  0  0999 V2000
   -5.9142    3.2413    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    2.3801    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    0.9154    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.5187    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721   -0.9202    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.1393    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.5639    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   -2.9676   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.0866   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.5488   -2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.7599   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.8434   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.0587   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.3934   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.0789   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.9827   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.5939   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    1.4668   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.0634   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.0083    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    0.6717    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    0.5820    2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    1.1482    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.5297    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716    3.1641    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010    4.2862    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    2.8532    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2044    2.7221    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9598    2.4770    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    0.8606    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413    0.3444    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    1.1636    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    0.6529   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -1.6189    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738   -1.1030   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.4128    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.9439    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -2.7162    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -3.2311    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -4.0188   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -2.9050   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -2.2246   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.0249   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -3.6227   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.5074   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -2.0958   -4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -0.6791   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -2.9071   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.5366   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4864   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.1576   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.5177   -3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    0.8569   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.5646   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.1408   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -0.0436   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.5610   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    2.6861   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.1327   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    2.0008    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    1.9766   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.4523   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.5442    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    0.5087   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.0512    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.7848    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.2957    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -0.5028    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    1.0759    3.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2356    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.1446    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    1.1751    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.4247    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -0.4898    0.9081 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
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.557   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0034282
HETATM    1  C1  UNL     1      -5.914   3.241   1.265  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.034   2.380   1.848  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.603   0.915   1.885  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.314   0.519   0.458  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.872  -0.920   0.336  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.612  -1.139   1.139  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.145  -2.564   1.039  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.843  -2.968  -0.386  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.744  -2.087  -0.980  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.501  -2.549  -2.390  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.435  -1.760  -3.109  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.100  -1.843  -2.416  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.968  -1.059  -3.136  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.671   0.393  -3.258  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.511   1.079  -1.925  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.750   0.983  -1.068  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.952   1.594  -1.687  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.139   1.467  -0.765  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.521   0.063  -0.431  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.745  -0.008   0.481  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.536   0.672   1.774  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.658   0.582   2.752  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.961   1.148   2.331  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.657   0.530   1.177  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.972   3.164   0.150  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.001   4.286   1.590  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.930   2.853   1.597  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.204   2.722   2.881  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.960   2.477   1.230  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.722   0.861   2.539  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.441   0.344   2.283  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.535   1.164   0.013  1.00  0.00           H  
HETATM   33  H9  UNL     1      -7.232   0.653  -0.131  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.667  -1.619   0.636  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.674  -1.103  -0.738  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.841  -0.413   0.844  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.826  -0.944   2.218  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.258  -2.716   1.687  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.976  -3.231   1.376  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.498  -4.019  -0.350  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.753  -2.905  -0.986  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.812  -2.225  -0.395  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.013  -1.025  -0.913  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.187  -3.623  -2.356  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.410  -2.507  -3.017  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.413  -2.096  -4.144  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.753  -0.679  -3.032  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.215  -2.907  -2.426  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.171  -1.537  -1.356  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.215  -1.486  -4.105  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.898  -1.158  -2.503  1.00  0.00           H  
HETATM   52  H28 UNL     1      -0.290   0.518  -3.798  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.446   0.857  -3.888  1.00  0.00           H  
HETATM   54  H30 UNL     1      -0.307   0.565  -1.380  1.00  0.00           H  
HETATM   55  H31 UNL     1       0.215   2.141  -2.032  1.00  0.00           H  
HETATM   56  H32 UNL     1       1.960  -0.044  -0.744  1.00  0.00           H  
HETATM   57  H33 UNL     1       1.524   1.561  -0.135  1.00  0.00           H  
HETATM   58  H34 UNL     1       2.786   2.686  -1.883  1.00  0.00           H  
HETATM   59  H35 UNL     1       3.250   1.133  -2.651  1.00  0.00           H  
HETATM   60  H36 UNL     1       3.937   2.001   0.214  1.00  0.00           H  
HETATM   61  H37 UNL     1       5.045   1.977  -1.206  1.00  0.00           H  
HETATM   62  H38 UNL     1       4.807  -0.452  -1.368  1.00  0.00           H  
HETATM   63  H39 UNL     1       3.715  -0.544   0.025  1.00  0.00           H  
HETATM   64  H40 UNL     1       6.539   0.509  -0.121  1.00  0.00           H  
HETATM   65  H41 UNL     1       6.035  -1.051   0.588  1.00  0.00           H  
HETATM   66  H42 UNL     1       5.350   1.785   1.587  1.00  0.00           H  
HETATM   67  H43 UNL     1       4.588   0.296   2.240  1.00  0.00           H  
HETATM   68  H44 UNL     1       6.798  -0.503   3.090  1.00  0.00           H  
HETATM   69  H45 UNL     1       6.337   1.076   3.719  1.00  0.00           H  
HETATM   70  H46 UNL     1       7.779   2.236   2.056  1.00  0.00           H  
HETATM   71  H47 UNL     1       8.651   1.145   3.227  1.00  0.00           H  
HETATM   72  H48 UNL     1       8.699   1.175   0.279  1.00  0.00           H  
HETATM   73  H49 UNL     1       9.763   0.425   1.469  1.00  0.00           H  
HETATM   74  H50 UNL     1       8.340  -0.490   0.908  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   72   73   74
END

HMDB0034282
     RDKit          3D
Lignocerane
 74 73  0  0  0  0  0  0  0  0999 V2000
   -5.9142    3.2413    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    2.3801    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    0.9154    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.5187    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721   -0.9202    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.1393    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.5639    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   -2.9676   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.0866   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.5488   -2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.7599   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.8434   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.0587   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.3934   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.0789   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.9827   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.5939   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386    1.4668   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.0634   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.0083    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    0.6717    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    0.5820    2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    1.1482    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.5297    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716    3.1641    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010    4.2862    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    2.8532    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2044    2.7221    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9598    2.4770    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    0.8606    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413    0.3444    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    1.1636    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    0.6529   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671   -1.6189    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738   -1.1030   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.4128    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.9439    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -2.7162    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -3.2311    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -4.0188   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -2.9050   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -2.2246   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.0249   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -3.6227   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.5074   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -2.0958   -4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -0.6791   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -2.9071   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.5366   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4864   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.1576   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.5177   -3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    0.8569   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.5646   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.1408   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -0.0436   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.5610   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    2.6861   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.1327   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    2.0008    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    1.9766   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.4523   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.5442    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    0.5087   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.0512    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.7848    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.2957    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -0.5028    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    1.0759    3.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2356    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.1446    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    1.1751    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.4247    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -0.4898    0.9081 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
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 22 23  1  0
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  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
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 23 71  1  0
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 24 73  1  0
 24 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]22-CH3	ChEBI
N-Tetracosane	ChEBI

Chemical Formula

C₂₄H₅₀

Average Molecular Weight

338.6538

Monoisotopic Molecular Weight

338.3912516

IUPAC Name

tetracosane

Traditional Name

tetracosane

CAS Registry Number

646-31-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

InChI Key

POOSGDOYLQNASK-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:32936 )
Hydrocarbons (LMFA11000585 )
an alkane (CPD-9764 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034282)
Cell membrane (HMDB: HMDB0034282)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034282)

Source

Exogenous

Exogenous (HMDB: HMDB0034282)

Food

Food (HMDB: HMDB0034282)

Fruit

Tropical fruit

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

Citrus

Citrus (FooDB: FOOD00859)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Allspice (FooDB: FOOD00287)
White mustard (FooDB: FOOD00413)

Herb

Linden (FooDB: FOOD00184)

Endogenous

Plant

Plant (HMDB: HMDB0034282)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034282)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	54 °C	Not Available
Boiling Point	390.00 to 392.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	9.2e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	13.508 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.6e-06 g/L	ALOGPS
logP	10.43	ALOGPS
logP	11.13	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	112.23 m³·mol⁻¹	ChemAxon
Polarizability	50.52 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]+	192.383	31661259
DarkChem	[M-H]-	193.592	31661259
DeepCCS	[M+H]+	187.631	30932474
DeepCCS	[M-H]-	185.081	30932474
DeepCCS	[M-2H]-	219.759	30932474
DeepCCS	[M+Na]+	195.415	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	200.0	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.	10.35 minutes	32390414
Predicted by Siyang on May 30, 2022	37.9223 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4278.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1282.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	460.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	763.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	800.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1629.6 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	1615.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3478.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	962.0 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	2899.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1350.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	908.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1268.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	974.6 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lignocerane	CCCCCCCCCCCCCCCCCCCCCCCC	2407.8	Standard polar	33892256
Lignocerane	CCCCCCCCCCCCCCCCCCCCCCCC	2410.4	Standard non polar	33892256
Lignocerane	CCCCCCCCCCCCCCCCCCCCCCCC	2403.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Lignocerane GC-MS (Non-derivatized)	splash10-000i-9500000000-6546889d1829615d6588	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lignocerane EI-B (Non-derivatized)	splash10-0a4l-9100000000-800fccba1318c9c04367	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lignocerane EI-B (Non-derivatized)	splash10-0abc-9100000000-5f5f24490eda4e1b4d66	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lignocerane EI-B (Non-derivatized)	splash10-0a4l-9000000000-eb1df71fee79807844a1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lignocerane GC-MS (Non-derivatized)	splash10-000i-9500000000-6546889d1829615d6588	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Lignocerane GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-9ef8f6a840d98acab5c7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lignocerane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-8960000000-119f3afd52cf9733cac8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lignocerane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9200000000-d8ee67cc860f342c394c	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 - Lignocerane 10V, Positive-QTOF	splash10-000i-0009000000-7fb240896e91309e7132	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 20V, Positive-QTOF	splash10-000i-5879000000-4a911e13fd61f676eed7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 40V, Positive-QTOF	splash10-052f-9680000000-7d0351f2f4334352d067	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 10V, Negative-QTOF	splash10-000i-0009000000-0d86d257e0ef70549daa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 20V, Negative-QTOF	splash10-000i-0009000000-b5f7114eaabf3cf6d4bb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 40V, Negative-QTOF	splash10-007c-4894000000-a5dc61a23467e076dfb0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 10V, Positive-QTOF	splash10-000i-2009000000-9f290fbcd68e7a3a01d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 20V, Positive-QTOF	splash10-059i-9113000000-716b20f10a9e9474c17f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 40V, Positive-QTOF	splash10-0a4l-9000000000-6f37c108d9caa04a5f40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 10V, Negative-QTOF	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 20V, Negative-QTOF	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignocerane 40V, Negative-QTOF	splash10-000i-2279000000-6db2772d41829a1f5712	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

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

FDB012620

KNApSAcK ID

C00032307

Chemspider ID

12072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetracosane

METLIN ID

Not Available

PubChem Compound

12592

PDB ID

Not Available

ChEBI ID

32936

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1286971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lignocerane (HMDB0034282)

MOL for HMDB0034282 (Lignocerane)

3D MOL for HMDB0034282 (Lignocerane)

3D SDF for HMDB0034282 (Lignocerane)

3D-SDF for HMDB0034282 (Lignocerane)

PDB for HMDB0034282 (Lignocerane)

3D PDB for HMDB0034282 (Lignocerane)

SMILES for HMDB0034282 (Lignocerane)

INCHI for HMDB0034282 (Lignocerane)

Structure for HMDB0034282 (Lignocerane)

3D Structure for HMDB0034282 (Lignocerane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra