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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:09 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032678

Secondary Accession Numbers

HMDB32678

Metabolite Identification

Common Name

2-Methylheneicosane

Description

2-Methylheneicosane, also known as isodocosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 2-Methylheneicosane.

Structure

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

HMDB0032678
     RDKit          3D
2-Methylheneicosane
 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.5151   -1.5446   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541   -0.1876   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -0.0807   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -1.1455    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -1.0440   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.2802    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.5544    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.4972    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.5636    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.7787    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    0.6141    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.9367    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    1.9796    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.8977   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.7737   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.9044   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.9966   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -0.0687   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.4336   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.5563   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.8880    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -0.9839   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271   -1.9617   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -2.2210   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403   -1.4087   -2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    0.5953   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.0499   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   -0.2313    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.9487    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.1217    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810   -2.1266    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -1.9040    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.1132   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.3128   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.0893   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.5659    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.5540    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.2976    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -1.5093    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.7947    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.3527    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    1.6042    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.0177    3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    0.2123    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.1183    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    2.6792    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    2.2571    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.1451    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.9004    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.8496   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.0383   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.2361   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.9177   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    0.0119   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.8160   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    1.1388   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.0193   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.1853   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.0278   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7994   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4073   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -2.4150   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008   -1.0219    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -2.8123    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -2.0301    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    0.0959   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.2280   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   -1.4858   -0.3254 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
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
M  END


  Mrv0541 05061306382D          

 22 21  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032678

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3

> <INCHI_KEY>
JQMPJOXNMWUULP-UHFFFAOYSA-N

> <FORMULA>
C22H46

> <MOLECULAR_WEIGHT>
310.6006

> <EXACT_MASS>
310.359951472

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.98179594580819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhenicosane

> <ALOGPS_LOGP>
10.18

> <JCHEM_LOGP>
10.086686964

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
102.97179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhenicosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032678
     RDKit          3D
2-Methylheneicosane
 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.5151   -1.5446   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541   -0.1876   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -0.0807   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -1.1455    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -1.0440   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.2802    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.5544    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.4972    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.5636    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.7787    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    0.6141    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.9367    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    1.9796    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.8977   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.7737   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.9044   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.9966   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -0.0687   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.4336   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.5563   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.8880    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -0.9839   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271   -1.9617   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -2.2210   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403   -1.4087   -2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    0.5953   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.0499   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   -0.2313    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.9487    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.1217    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810   -2.1266    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -1.9040    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.1132   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.3128   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.0893   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.5659    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.5540    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.2976    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -1.5093    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.7947    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.3527    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    1.6042    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.0177    3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    0.2123    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.1183    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    2.6792    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    2.2571    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.1451    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.9004    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.8496   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.0383   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.2361   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.9177   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    0.0119   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.8160   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    1.1388   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.0193   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.1853   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.0278   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7994   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4073   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -2.4150   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008   -1.0219    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -2.8123    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -2.0301    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    0.0959   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.2280   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   -1.4858   -0.3254 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
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.796  10.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4    1    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   21                                                       
CONECT   21   20   22                                                       
CONECT   22    2    3   21                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0032678
HETATM    1  C1  UNL     1      -7.515  -1.545  -2.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.954  -0.188  -1.668  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.918  -0.081  -0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.058  -1.146   0.433  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.653  -1.044  -0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.021   0.280   0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.956   0.554   1.735  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.174  -0.497   2.449  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.766  -0.564   1.927  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.106   0.779   2.133  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.327   0.614   1.588  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.984   1.937   1.789  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.386   1.980   1.338  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.647   1.898  -0.097  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.198   0.774  -0.932  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.736   0.904  -2.347  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.193   0.997  -2.524  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.101  -0.069  -2.097  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.220  -0.434  -0.673  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.264  -1.556  -0.474  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.345  -1.888   0.984  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.589  -0.984  -0.912  1.00  0.00           C  
HETATM   23  H1  UNL     1      -8.127  -1.962  -1.205  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.668  -2.221  -2.206  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.140  -1.409  -2.952  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.688   0.595  -2.020  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.010   0.050  -2.160  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.950  -0.231   0.213  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.579   0.949   0.088  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.075  -1.122   1.529  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.481  -2.127   0.122  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.038  -1.904   0.270  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.646  -1.113  -1.190  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.006   0.313  -0.155  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.580   1.089  -0.282  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.534   1.566   1.879  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.975   0.554   2.210  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.167  -0.298   3.563  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.630  -1.509   2.357  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.718  -0.795   0.844  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.177  -1.353   2.473  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.570   1.604   1.599  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.051   1.018   3.213  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.227   0.212   0.608  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.843  -0.118   2.300  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.339   2.679   1.214  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.867   2.257   2.867  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.997   1.145   1.861  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.892   2.900   1.802  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.271   2.850  -0.641  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.772   2.038  -0.229  1.00  0.00           H  
HETATM   52  H30 UNL     1       2.254  -0.236  -0.586  1.00  0.00           H  
HETATM   53  H31 UNL     1       1.054   0.918  -1.161  1.00  0.00           H  
HETATM   54  H32 UNL     1       2.375   0.012  -2.916  1.00  0.00           H  
HETATM   55  H33 UNL     1       2.262   1.816  -2.790  1.00  0.00           H  
HETATM   56  H34 UNL     1       4.345   1.139  -3.660  1.00  0.00           H  
HETATM   57  H35 UNL     1       4.584   2.019  -2.166  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.148   0.185  -2.473  1.00  0.00           H  
HETATM   59  H37 UNL     1       4.821  -1.028  -2.656  1.00  0.00           H  
HETATM   60  H38 UNL     1       4.316  -0.799  -0.175  1.00  0.00           H  
HETATM   61  H39 UNL     1       5.624   0.407  -0.037  1.00  0.00           H  
HETATM   62  H40 UNL     1       5.975  -2.415  -1.080  1.00  0.00           H  
HETATM   63  H41 UNL     1       6.001  -1.022   1.599  1.00  0.00           H  
HETATM   64  H42 UNL     1       5.761  -2.812   1.218  1.00  0.00           H  
HETATM   65  H43 UNL     1       7.426  -2.030   1.271  1.00  0.00           H  
HETATM   66  H44 UNL     1       7.681   0.096  -0.717  1.00  0.00           H  
HETATM   67  H45 UNL     1       7.724  -1.228  -1.980  1.00  0.00           H  
HETATM   68  H46 UNL     1       8.382  -1.486  -0.325  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63   64   65
CONECT   22   66   67   68
END

HMDB0032678
     RDKit          3D
2-Methylheneicosane
 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.5151   -1.5446   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541   -0.1876   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -0.0807   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -1.1455    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -1.0440   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.2802    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.5544    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.4972    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.5636    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.7787    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    0.6141    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.9367    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    1.9796    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.8977   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.7737   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.9044   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.9966   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -0.0687   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.4336   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.5563   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.8880    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -0.9839   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271   -1.9617   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -2.2210   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1403   -1.4087   -2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    0.5953   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.0499   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   -0.2313    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.9487    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.1217    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810   -2.1266    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -1.9040    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.1132   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.3128   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.0893   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.5659    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.5540    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.2976    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -1.5093    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.7947    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.3527    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    1.6042    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.0177    3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    0.2123    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.1183    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    2.6792    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    2.2571    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.1451    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.9004    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.8496   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.0383   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.2361   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.9177   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    0.0119   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.8160   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    1.1388   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.0193   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.1853   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.0278   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7994   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4073   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -2.4150   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008   -1.0219    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -2.8123    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258   -2.0301    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    0.0959   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.2280   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   -1.4858   -0.3254 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
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 22 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isodocosane	HMDB

Chemical Formula

C₂₂H₄₆

Average Molecular Weight

310.6006

Monoisotopic Molecular Weight

310.359951472

IUPAC Name

2-methylhenicosane

Traditional Name

2-methylhenicosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3

InChI Key

JQMPJOXNMWUULP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032678)

Cellular substructure

Membrane (HMDB: HMDB0032678)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032678)

Source

Endogenous

Endogenous (HMDB: HMDB0032678)

Plant

Plant (HMDB: HMDB0032678)

Exogenous

Food

Food (HMDB: HMDB0032678)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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	4.9e-06 g/L	ALOGPS
logP	10.18	ALOGPS
logP	10.09	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	18	ChemAxon
Refractivity	102.97 m³·mol⁻¹	ChemAxon
Polarizability	45.98 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]+	184.241	31661259
DarkChem	[M-H]-	185.701	31661259
DeepCCS	[M+H]+	184.792	30932474
DeepCCS	[M-H]-	182.032	30932474
DeepCCS	[M-2H]-	217.656	30932474
DeepCCS	[M+Na]+	193.603	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	202.0	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylheneicosane	CCCCCCCCCCCCCCCCCCCC(C)C	2167.8	Standard polar	33892256
2-Methylheneicosane	CCCCCCCCCCCCCCCCCCCC(C)C	2165.4	Standard non polar	33892256
2-Methylheneicosane	CCCCCCCCCCCCCCCCCCCC(C)C	2169.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylheneicosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-06te-5940000000-53400d08c144220bc2e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylheneicosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylheneicosane 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 - 2-Methylheneicosane 10V, Positive-QTOF	splash10-03di-1129000000-5280b634aa6bc66f83b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Positive-QTOF	splash10-08fr-8983000000-57c5882d3bdc9089ddd5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Positive-QTOF	splash10-0a4l-9330000000-6435e083436fbcb8af82	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 10V, Negative-QTOF	splash10-0a4i-0009000000-461fc641ff14d07f1796	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Negative-QTOF	splash10-0a4i-0019000000-1a9f07d7a3488e7469bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Negative-QTOF	splash10-0a4i-4980000000-b0a4019330e9552e853b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 10V, Negative-QTOF	splash10-0a4i-0009000000-a0262c382efc7fcb33d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Negative-QTOF	splash10-0a4i-0009000000-a0262c382efc7fcb33d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Negative-QTOF	splash10-0a4i-3298000000-0c819bf362f32e4a21eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 10V, Positive-QTOF	splash10-03di-2009000000-e8202e1e18b1b01d5d95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 20V, Positive-QTOF	splash10-0c00-9003000000-885cf30ddf507ed08ba3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylheneicosane 40V, Positive-QTOF	splash10-0a4l-9000000000-eadd156f1b1eba946db0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010632

KNApSAcK ID

Not Available

Chemspider ID

460596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528494

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-Methylheneicosane (HMDB0032678)

MOL for HMDB0032678 (2-Methylheneicosane)

3D MOL for HMDB0032678 (2-Methylheneicosane)

3D SDF for HMDB0032678 (2-Methylheneicosane)

3D-SDF for HMDB0032678 (2-Methylheneicosane)

PDB for HMDB0032678 (2-Methylheneicosane)

3D PDB for HMDB0032678 (2-Methylheneicosane)

SMILES for HMDB0032678 (2-Methylheneicosane)

INCHI for HMDB0032678 (2-Methylheneicosane)

Structure for HMDB0032678 (2-Methylheneicosane)

3D Structure for HMDB0032678 (2-Methylheneicosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra