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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:39:43 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033888

Secondary Accession Numbers

HMDB33888

Metabolite Identification

Common Name

3-Methyltricosane

Description

3-Methyltricosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methyltricosane is considered to be a hydrocarbon. 3-Methyltricosane has been detected, but not quantified in, alcoholic beverages and citrus. This could make 3-methyltricosane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyltricosane.

Structure

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

HMDB0033888
     RDKit          3D
3-Methyltricosane
 74 73  0  0  0  0  0  0  0  0999 V2000
    9.0202   -1.7862    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -2.7734    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -2.6519   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.4373   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761   -0.1631   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.0682   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    0.9147   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    2.0933   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    2.2697   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.0879   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.7435   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.8451   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    2.2237   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.0397   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.4073    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.2322    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.3295    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.7677   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    0.4124   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -0.6238   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612   -0.4985    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8103   -1.7500    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -0.5335    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -1.8185    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -1.2469   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -1.0713    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -2.3779    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -3.8364    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.7666    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -2.7138   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.5888   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.5868   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.4358    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -0.1146   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.0235    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    1.0987    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    1.9271   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.0283   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.7857   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    2.9992   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    1.9900   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    3.1481   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.4783    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.1622   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.2854    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.1568   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.4175   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    1.5210   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.7481   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    3.0180   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    2.5578    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1154    1.5261   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.3967   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.1687   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -1.6500   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -0.7253   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5465    0.3395    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -2.6643    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3742   -1.5804   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4822   -1.6261    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629    0.3495    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026   -0.4795    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.3912    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -2.4769    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146   -1.6453    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 24 73  1  0
 24 74  1  0
M  END


  Mrv0541 02241216022D          

 24 23  0  0  0  0            999 V2000
   -5.5688   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4351   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033888

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(C)CC

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

> <INCHI_KEY>
WCAGWYVPTZQWEN-UHFFFAOYSA-N

> <FORMULA>
C24H50

> <MOLECULAR_WEIGHT>
338.6538

> <EXACT_MASS>
338.3912516

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.11213317532895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyltricosane

> <ALOGPS_LOGP>
10.48

> <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>
4.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyltricosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033888
     RDKit          3D
3-Methyltricosane
 74 73  0  0  0  0  0  0  0  0999 V2000
    9.0202   -1.7862    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -2.7734    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -2.6519   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.4373   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761   -0.1631   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.0682   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    0.9147   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    2.0933   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    2.2697   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.0879   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.7435   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.8451   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    2.2237   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.0397   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.4073    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.2322    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.3295    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.7677   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    0.4124   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -0.6238   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612   -0.4985    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8103   -1.7500    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -0.5335    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -1.8185    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -1.2469   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -1.0713    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -2.3779    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -3.8364    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.7666    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -2.7138   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.5888   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.5868   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.4358    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -0.1146   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.0235    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    1.0987    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    1.9271   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.0283   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.7857   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    2.9992   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    1.9900   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    3.1481   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.4783    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.1622   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.2854    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.1568   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.4175   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    1.5210   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.7481   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    3.0180   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    2.5578    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    0.6898   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    0.2787    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    2.2928    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.7144    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.5415    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.5465    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.6083   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.2589    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    1.3121    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154    1.5261   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.3967   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.1687   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -1.6500   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -0.7253   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5465    0.3395    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -2.6643    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3742   -1.5804   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4822   -1.6261    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629    0.3495    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026   -0.4795    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.3912    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -2.4769    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146   -1.6453    2.7390 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
 21 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
 22 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.395 -14.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.061 -13.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.728 -14.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.394 -13.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.060 -14.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.727 -13.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.393 -14.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.059 -13.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.274 -14.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.608 -13.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.942 -14.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.275 -13.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.609 -14.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.943 -13.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.276 -14.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.610 -13.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.944 -14.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.278 -13.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.611 -14.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.945 -13.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.279 -14.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.612 -13.365   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.946 -14.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.279 -15.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0033888
HETATM    1  C1  UNL     1       9.020  -1.786   0.916  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.917  -2.773   0.912  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.906  -2.652  -0.161  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.055  -1.437  -0.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.776  -0.163  -0.339  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.846   1.068  -0.409  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.956   0.915  -1.587  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.009   2.093  -1.755  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.118   2.270  -0.563  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.251   1.088  -0.276  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.325   0.743  -1.410  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.387   1.845  -1.766  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.466   2.224  -0.594  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.285   1.040  -0.139  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.176   1.407   1.032  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.959   0.232   1.474  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.863  -0.329   0.405  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.820   0.768  -0.006  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.805   0.412  -1.033  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.812  -0.624  -0.841  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.861  -0.499   0.188  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.810  -1.750   0.101  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.427  -0.534   1.630  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.739  -1.819   2.024  1.00  0.00           C  
HETATM   25  H1  UNL     1       9.117  -1.247  -0.038  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.969  -1.071   1.754  1.00  0.00           H  
HETATM   27  H3  UNL     1       9.994  -2.378   1.055  1.00  0.00           H  
HETATM   28  H4  UNL     1       8.334  -3.836   0.860  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.427  -2.767   1.945  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.406  -2.714  -1.191  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.245  -3.589  -0.178  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.240  -1.587  -0.945  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.463  -1.436   0.791  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.412  -0.115  -1.217  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.329   0.023   0.636  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.317   1.099   0.561  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.533   1.927  -0.545  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.295   0.028  -1.536  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.582   0.786  -2.486  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.638   2.999  -1.848  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.391   1.990  -2.657  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.457   3.148  -0.701  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.714   2.478   0.349  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.869   0.162  -0.088  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.682   1.285   0.645  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.748  -0.157  -1.140  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.946   0.417  -2.291  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.221   1.521  -2.637  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.943   2.748  -2.133  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.186   3.018  -0.900  1.00  0.00           H  
HETATM   51  H27 UNL     1       0.135   2.558   0.277  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.846   0.690  -1.015  1.00  0.00           H  
HETATM   53  H29 UNL     1      -0.558   0.279   0.263  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.783   2.293   0.788  1.00  0.00           H  
HETATM   55  H31 UNL     1      -1.489   1.714   1.866  1.00  0.00           H  
HETATM   56  H32 UNL     1      -2.281  -0.542   1.896  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.634   0.546   2.324  1.00  0.00           H  
HETATM   58  H34 UNL     1      -3.254  -0.608  -0.508  1.00  0.00           H  
HETATM   59  H35 UNL     1      -4.331  -1.259   0.719  1.00  0.00           H  
HETATM   60  H36 UNL     1      -5.134   1.312   0.875  1.00  0.00           H  
HETATM   61  H37 UNL     1      -4.115   1.526  -0.531  1.00  0.00           H  
HETATM   62  H38 UNL     1      -6.307   1.397  -1.335  1.00  0.00           H  
HETATM   63  H39 UNL     1      -5.232   0.169  -1.977  1.00  0.00           H  
HETATM   64  H40 UNL     1      -6.306  -1.650  -0.791  1.00  0.00           H  
HETATM   65  H41 UNL     1      -7.369  -0.725  -1.837  1.00  0.00           H  
HETATM   66  H42 UNL     1      -8.546   0.339   0.068  1.00  0.00           H  
HETATM   67  H43 UNL     1      -8.221  -2.664   0.124  1.00  0.00           H  
HETATM   68  H44 UNL     1      -9.374  -1.580  -0.839  1.00  0.00           H  
HETATM   69  H45 UNL     1      -9.482  -1.626   0.974  1.00  0.00           H  
HETATM   70  H46 UNL     1      -6.863   0.349   1.970  1.00  0.00           H  
HETATM   71  H47 UNL     1      -8.403  -0.480   2.223  1.00  0.00           H  
HETATM   72  H48 UNL     1      -6.402  -2.391   1.128  1.00  0.00           H  
HETATM   73  H49 UNL     1      -7.475  -2.477   2.525  1.00  0.00           H  
HETATM   74  H50 UNL     1      -5.915  -1.645   2.739  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   23   66
CONECT   22   67   68   69
CONECT   23   24   70   71
CONECT   24   72   73   74
END

HMDB0033888
     RDKit          3D
3-Methyltricosane
 74 73  0  0  0  0  0  0  0  0999 V2000
    9.0202   -1.7862    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -2.7734    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -2.6519   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.4373   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761   -0.1631   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.0682   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    0.9147   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    2.0933   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    2.2697   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.0879   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.7435   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.8451   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    2.2237   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.0397   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.4073    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.2322    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.3295    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.7677   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    0.4124   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -0.6238   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612   -0.4985    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8103   -1.7500    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -0.5335    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -1.8185    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -1.2469   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -1.0713    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -2.3779    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -3.8364    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.7666    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -2.7138   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.5888   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.5868   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.4358    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -0.1146   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-N-tricosane	HMDB

Chemical Formula

C₂₄H₅₀

Average Molecular Weight

338.6538

Monoisotopic Molecular Weight

338.3912516

IUPAC Name

3-methyltricosane

Traditional Name

3-methyltricosane

CAS Registry Number

13410-45-2

SMILES

CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

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

InChI Key

WCAGWYVPTZQWEN-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

Hydrocarbons (LMFA11000407 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033888)

Cellular substructure

Membrane (HMDB: HMDB0033888)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033888)

Source

Exogenous

Food

Food (HMDB: HMDB0033888)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0033888)

Not Available

Nutrient (HMDB: HMDB0033888)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	411.84 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.1e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	12.779 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.3e-06 g/L	ALOGPS
logP	10.48	ALOGPS
logP	10.98	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	20	ChemAxon
Refractivity	112.17 m³·mol⁻¹	ChemAxon
Polarizability	50.11 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]+	191.777	31661259
DarkChem	[M-H]-	194.864	31661259
DeepCCS	[M+H]+	191.613	30932474
DeepCCS	[M-H]-	189.062	30932474
DeepCCS	[M-2H]-	223.464	30932474
DeepCCS	[M+Na]+	199.584	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	199.0	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyltricosane	CCCCCCCCCCCCCCCCCCCCC(C)CC	2370.2	Standard polar	33892256
3-Methyltricosane	CCCCCCCCCCCCCCCCCCCCC(C)CC	2370.5	Standard non polar	33892256
3-Methyltricosane	CCCCCCCCCCCCCCCCCCCCC(C)CC	2378.3	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 - 3-Methyltricosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-4951000000-92b3c36d56046d1ab583	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyltricosane 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 - 3-Methyltricosane 10V, Positive-QTOF	splash10-000i-1119000000-e8a6fc92cbc00479f5b1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Positive-QTOF	splash10-00kr-6893000000-d9dc26975828e559c716	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Positive-QTOF	splash10-0abc-9260000000-2b90e8b9c03d00928bde	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 10V, Negative-QTOF	splash10-000i-0009000000-a704b0e19ad316cfee25	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Negative-QTOF	splash10-000i-0009000000-f65e142b540bd3ca3209	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Negative-QTOF	splash10-00xr-3983000000-27eca548558faf84fead	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 10V, Negative-QTOF	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Negative-QTOF	splash10-000i-0009000000-3c89281671188e3a6f6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Negative-QTOF	splash10-000i-3269000000-64c10216e95b0bc4aee3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 10V, Positive-QTOF	splash10-000i-2009000000-91a2c1553f3eaf3dce8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 20V, Positive-QTOF	splash10-052r-9013000000-be2b539fe7651cd186fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyltricosane 40V, Positive-QTOF	splash10-0a4l-9000000000-d9298154173dca4926a8	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

FDB012081

KNApSAcK ID

C00057029

Chemspider ID

460663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528561

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1122001

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 3-Methyltricosane (HMDB0033888)

MOL for HMDB0033888 (3-Methyltricosane)

3D MOL for HMDB0033888 (3-Methyltricosane)

3D SDF for HMDB0033888 (3-Methyltricosane)

3D-SDF for HMDB0033888 (3-Methyltricosane)

PDB for HMDB0033888 (3-Methyltricosane)

3D PDB for HMDB0033888 (3-Methyltricosane)

SMILES for HMDB0033888 (3-Methyltricosane)

INCHI for HMDB0033888 (3-Methyltricosane)

Structure for HMDB0033888 (3-Methyltricosane)

3D Structure for HMDB0033888 (3-Methyltricosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra