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Showing metabocard for 2-Methyltricosane (HMDB0031071)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:47 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031071
Secondary Accession Numbers
  • HMDB31071
Metabolite Identification
Common Name2-Methyltricosane
Description2-Methyltricosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyltricosane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2-Methyltricosane.
Structure
Data?1563862078
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031071 (2-Methyltricosane)

  Mrv0541 05061305422D          

 24 23  0  0  0  0            999 V2000
   11.6605    7.5572    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
   26.6644    6.3197    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
   13.0895    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
   14.5184    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
   15.9474    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
   17.3763    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
   18.8052    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
   20.2342    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
   21.6631    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
   23.0921    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
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    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
  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031071 (2-Methyltricosane)

HMDB0031071
     RDKit          3D
2-Methyltricosane
 74 73  0  0  0  0  0  0  0  0999 V2000
   10.6178   -0.4323    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -1.3539   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016   -0.5371   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7745    0.3228   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    1.0783   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    1.9923   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    1.2918    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.2553    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.7371   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.3772   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.0647    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.1489    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.5135    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.5042    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    0.1767   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.8626   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -1.7188   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.9790    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -0.2801    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.4862    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    1.1714    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8125    0.1646   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3794   -0.7681    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    0.8208   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339   -0.8123   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445   -0.3561    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    0.5693   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -2.0916    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1035   -1.9068   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    0.0644   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032   -1.2612   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445    0.9892    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.3923    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    0.3292   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    1.6499   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5707   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    2.7227    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    2.0585    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    0.8007    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.1753    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.5924    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.0420   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    1.6165    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -1.1305   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.0656   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.8471    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.5997    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.6104    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.7388    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    1.0992    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.2243   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.0238    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.1671   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.8620   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.8025    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.5639   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322   -0.4266   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -2.5185   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -2.2888    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -1.7352    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.2255    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438    0.3961   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -1.1225   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.2635    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421   -0.2121    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759    1.8188   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5328    1.8039    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.4546   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3472   -1.1989    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6077   -1.5448    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5310   -0.1466    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9331    0.3396   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8752    0.7425   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269    1.9070   -0.8479 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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  5  6  1  0
  6  7  1  0
  7  8  1  0
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  4 32  1  0
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  5 35  1  0
  6 36  1  0
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  7 38  1  0
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  8 40  1  0
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 22 68  1  0
 23 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
Download

3D SDF for HMDB0031071 (2-Methyltricosane)

  Mrv0541 05061305422D          

 24 23  0  0  0  0            999 V2000
   11.6605    7.5572    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
   26.6644    6.3197    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
   13.0895    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
   14.5184    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
   15.9474    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
   17.3763    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
   18.8052    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
   20.2342    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
   21.6631    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
   23.0921    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
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    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
  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031071

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H50/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)3/h24H,4-23H2,1-3H3

> <INCHI_KEY>
JNHSEDRFFJZMLH-UHFFFAOYSA-N

> <FORMULA>
C24H50

> <MOLECULAR_WEIGHT>
338.6538

> <EXACT_MASS>
338.3912516

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.27535159329666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyltricosane

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
10.975824294

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyltricosane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031071 (2-Methyltricosane)

HMDB0031071
     RDKit          3D
2-Methyltricosane
 74 73  0  0  0  0  0  0  0  0999 V2000
   10.6178   -0.4323    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -1.3539   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016   -0.5371   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7745    0.3228   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    1.0783   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    1.9923   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    1.2918    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.2553    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.7371   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.3772   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.0647    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.1489    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.5135    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.5042    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    0.1767   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.8626   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -1.7188   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.9790    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -0.2801    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.4862    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    1.1714    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8125    0.1646   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3794   -0.7681    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    0.8208   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339   -0.8123   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445   -0.3561    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    0.5693   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -2.0916    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1035   -1.9068   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    0.0644   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032   -1.2612   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445    0.9892    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.3923    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    0.3292   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    1.6499   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    2.5707   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    2.7227    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    2.0585    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    0.8007    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.1753    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.5924    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.0420   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    1.6165    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -1.1305   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.0656   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.8471    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.5997    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.6104    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.7388    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    1.0992    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.2243   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.0238    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.1671   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.8620   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.8025    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.5639   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322   -0.4266   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -2.5185   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -2.2888    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -1.7352    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.2255    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438    0.3961   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -1.1225   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.2635    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421   -0.2121    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759    1.8188   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5328    1.8039    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.4546   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3472   -1.1989    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6077   -1.5448    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5310   -0.1466    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9331    0.3396   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8752    0.7425   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269    1.9070   -0.8479 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
 22 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
 23 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
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PDB for HMDB0031071 (2-Methyltricosane)

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      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
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   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24    2    3   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END
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3D PDB for HMDB0031071 (2-Methyltricosane)

COMPND    HMDB0031071
HETATM    1  C1  UNL     1      10.618  -0.432   0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.600  -1.354  -0.538  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.502  -0.537  -1.178  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.775   0.323  -0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.719   1.078  -0.907  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.893   1.992  -0.030  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.162   1.292   1.052  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.183   0.255   0.632  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.070   0.737  -0.239  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.152  -0.377  -0.599  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.489  -1.065   0.544  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.642  -0.149   1.372  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.472   0.513   0.634  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.435  -0.504   0.041  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.557   0.177  -0.700  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.466  -0.863  -1.289  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.050  -1.719  -0.214  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.846  -0.979   0.818  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.996  -0.280   0.104  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.846   0.486   1.080  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.957   1.171   0.340  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.812   0.165  -0.358  1.00  0.00           C  
HETATM   23  C23 UNL     1      -9.379  -0.768   0.714  1.00  0.00           C  
HETATM   24  C24 UNL     1      -9.975   0.821  -1.090  1.00  0.00           C  
HETATM   25  H1  UNL     1      11.634  -0.812  -0.038  1.00  0.00           H  
HETATM   26  H2  UNL     1      10.345  -0.356   1.178  1.00  0.00           H  
HETATM   27  H3  UNL     1      10.494   0.569  -0.347  1.00  0.00           H  
HETATM   28  H4  UNL     1       9.231  -2.092   0.178  1.00  0.00           H  
HETATM   29  H5  UNL     1      10.103  -1.907  -1.354  1.00  0.00           H  
HETATM   30  H6  UNL     1       8.935   0.064  -1.993  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.803  -1.261  -1.663  1.00  0.00           H  
HETATM   32  H8  UNL     1       8.544   0.989   0.285  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.351  -0.392   0.582  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.075   0.329  -1.422  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.220   1.650  -1.715  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.254   2.571  -0.723  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.596   2.723   0.423  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.666   2.058   1.684  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.908   0.801   1.712  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.731  -0.175   1.550  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.676  -0.592   0.112  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.538   1.042  -1.222  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.549   1.616   0.147  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.633  -1.131  -1.250  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.328   0.066  -1.230  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.825  -1.847   0.119  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.190  -1.600   1.214  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.270   0.610   1.867  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.176  -0.739   2.208  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.061   1.099   1.368  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.136   1.224  -0.138  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.884  -1.024   0.915  1.00  0.00           H  
HETATM   53  H29 UNL     1      -0.919  -1.167  -0.671  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.147   0.862  -1.477  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.097   0.803   0.064  1.00  0.00           H  
HETATM   56  H32 UNL     1      -2.888  -1.564  -1.963  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.232  -0.427  -1.966  1.00  0.00           H  
HETATM   58  H34 UNL     1      -4.719  -2.518  -0.648  1.00  0.00           H  
HETATM   59  H35 UNL     1      -3.242  -2.289   0.281  1.00  0.00           H  
HETATM   60  H36 UNL     1      -5.303  -1.735   1.487  1.00  0.00           H  
HETATM   61  H37 UNL     1      -4.270  -0.226   1.361  1.00  0.00           H  
HETATM   62  H38 UNL     1      -5.544   0.396  -0.647  1.00  0.00           H  
HETATM   63  H39 UNL     1      -6.576  -1.123  -0.371  1.00  0.00           H  
HETATM   64  H40 UNL     1      -6.197   1.264   1.553  1.00  0.00           H  
HETATM   65  H41 UNL     1      -7.242  -0.212   1.858  1.00  0.00           H  
HETATM   66  H42 UNL     1      -7.476   1.819  -0.427  1.00  0.00           H  
HETATM   67  H43 UNL     1      -8.533   1.804   1.040  1.00  0.00           H  
HETATM   68  H44 UNL     1      -8.301  -0.455  -1.108  1.00  0.00           H  
HETATM   69  H45 UNL     1     -10.347  -1.199   0.382  1.00  0.00           H  
HETATM   70  H46 UNL     1      -8.608  -1.545   0.881  1.00  0.00           H  
HETATM   71  H47 UNL     1      -9.531  -0.147   1.619  1.00  0.00           H  
HETATM   72  H48 UNL     1     -10.933   0.340  -0.806  1.00  0.00           H  
HETATM   73  H49 UNL     1      -9.875   0.742  -2.191  1.00  0.00           H  
HETATM   74  H50 UNL     1     -10.027   1.907  -0.848  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   24   68
CONECT   23   69   70   71
CONECT   24   72   73   74
END
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SMILES for HMDB0031071 (2-Methyltricosane)

CCCCCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0031071 (2-Methyltricosane)

InChI=1S/C24H50/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)3/h24H,4-23H2,1-3H3
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Synonyms
ValueSource
2-Methyl-tricosaneHMDB
Chemical FormulaC24H50
Average Molecular Weight338.6538
Monoisotopic Molecular Weight338.3912516
IUPAC Name2-methyltricosane
Traditional Name2-methyltricosane
CAS Registry Number1928-30-9
SMILES
CCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C24H50/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)3/h24H,4-23H2,1-3H3
InChI KeyJNHSEDRFFJZMLH-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point42 °CNot Available
Boiling Point371.00 to 372.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.1e-07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP12.779 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003073
KNApSAcK IDC00057203
Chemspider ID249744
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound283510
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1588151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .