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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:08 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061863

Secondary Accession Numbers

HMDB61863

Metabolite Identification

Common Name

3-Methyloctadecane

Description

3-Methyloctadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-Methyloctadecane is possibly neutral.

Structure

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

HMDB0061863
     RDKit          3D
3-Methyloctadecane
 59 58  0  0  0  0  0  0  0  0999 V2000
    7.7746    0.8084    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    0.5742    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -0.8662    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.2714   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.8811   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    0.5347   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.6735   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.1009   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.1012   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.3858   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.2980   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.1028   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.4228   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.2548   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.0806    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.1153    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   -1.4995    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715    0.2582    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.6897   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    1.9063    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    0.4779    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    0.2190    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.9639    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    1.1106    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -1.4121    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -1.3501    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -0.9488   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -2.4207   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.3971    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -1.4136   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.2633    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.8478   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    0.2557    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.7527   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.1985   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.1129   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.2099   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.4020   -3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.2914   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -1.4229   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.9260   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.8650   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.7146   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.5830   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.7482   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    2.4542   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    1.6543   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    2.0292    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.2343    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.9281   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276    0.6061    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -2.0717    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -2.0060    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.4628    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    1.3144    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.1095    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.1003   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -1.0830    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -1.5239   -0.2208 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
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END


  Mrv0541 10081412332D          

 19 18  0  0  0  0            999 V2000
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  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  3  1  0  0  0  0
 19  5  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061863

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3

> <INCHI_KEY>
PGZRTPKNSFMAOP-UHFFFAOYSA-N

> <FORMULA>
C19H40

> <MOLECULAR_WEIGHT>
268.5209

> <EXACT_MASS>
268.31300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33055559950961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyloctadecane

> <ALOGPS_LOGP>
9.51

> <JCHEM_LOGP>
8.752980969

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.16879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyloctadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061863
     RDKit          3D
3-Methyloctadecane
 59 58  0  0  0  0  0  0  0  0999 V2000
    7.7746    0.8084    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    0.5742    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -0.8662    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.2714   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.8811   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    0.5347   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.6735   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.1009   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.1012   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.3858   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.2980   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.1028   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.4228   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.2548   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.0806    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.1153    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   -1.4995    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715    0.2582    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.6897   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    1.9063    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    0.4779    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    0.2190    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.9639    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    1.1106    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -1.4121    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -1.3501    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -0.9488   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -2.4207   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.3971    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -1.4136   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.2633    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.8478   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    0.2557    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.7527   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.1985   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.1129   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.2099   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.4020   -3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.2914   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -1.4229   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.9260   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.8650   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.7146   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.5830   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.7482   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    2.4542   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    1.6543   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    2.0292    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.2343    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.9281   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276    0.6061    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -2.0717    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -2.0060    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.4628    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    1.3144    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.1095    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.1003   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -1.0830    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -1.5239   -0.2208 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
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      12.733  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.738  -5.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.070  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.738  -7.232   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   19                                                            
CONECT    4    1    6                                                       
CONECT    5    2   19                                                       
CONECT    6    4    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    3    5   18                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0061863
HETATM    1  C1  UNL     1       7.775   0.808   2.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.829   0.574   1.149  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.659  -0.866   0.899  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.876  -1.271  -0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.457  -0.881  -0.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.110   0.535  -0.641  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.576   0.674  -0.782  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.125  -0.101  -1.957  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.619   0.101  -2.155  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.080  -0.386  -0.929  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.607  -0.298  -1.031  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.009   1.103  -1.225  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.449   1.423  -1.339  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.342   1.255  -0.186  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.454  -0.081   0.420  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.523  -0.115   1.528  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.571  -1.499   2.087  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.872   0.258   0.999  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.318  -0.690  -0.093  1.00  0.00           C  
HETATM   20  H1  UNL     1       7.939   1.906   2.365  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.262   0.478   3.280  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.672   0.219   2.171  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.861   0.964   1.575  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.218   1.111   0.305  1.00  0.00           H  
HETATM   25  H6  UNL     1       7.653  -1.412   0.833  1.00  0.00           H  
HETATM   26  H7  UNL     1       6.158  -1.350   1.798  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.390  -0.949  -1.251  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.953  -2.421  -0.407  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.788  -1.397   0.290  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.155  -1.414  -1.434  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.366   1.263   0.114  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.550   0.848  -1.653  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.181   0.256   0.191  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.339   1.753  -0.826  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.293  -1.198  -1.722  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.647   0.113  -2.886  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.423   1.210  -2.258  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.317  -0.402  -3.078  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.256   0.291  -0.083  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.236  -1.423  -0.729  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.809  -0.926  -1.976  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.978  -0.865  -0.196  1.00  0.00           H  
HETATM   43  H24 UNL     1      -1.564   1.715  -0.364  1.00  0.00           H  
HETATM   44  H25 UNL     1      -1.462   1.583  -2.111  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.856   0.748  -2.183  1.00  0.00           H  
HETATM   46  H27 UNL     1      -3.589   2.454  -1.824  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.372   1.654  -0.490  1.00  0.00           H  
HETATM   48  H29 UNL     1      -4.011   2.029   0.587  1.00  0.00           H  
HETATM   49  H30 UNL     1      -3.517  -0.234   1.064  1.00  0.00           H  
HETATM   50  H31 UNL     1      -4.509  -0.928  -0.252  1.00  0.00           H  
HETATM   51  H32 UNL     1      -5.228   0.606   2.294  1.00  0.00           H  
HETATM   52  H33 UNL     1      -4.676  -2.072   1.777  1.00  0.00           H  
HETATM   53  H34 UNL     1      -6.482  -2.006   1.756  1.00  0.00           H  
HETATM   54  H35 UNL     1      -5.567  -1.463   3.195  1.00  0.00           H  
HETATM   55  H36 UNL     1      -6.968   1.314   0.726  1.00  0.00           H  
HETATM   56  H37 UNL     1      -7.586   0.109   1.862  1.00  0.00           H  
HETATM   57  H38 UNL     1      -7.320  -0.100  -1.036  1.00  0.00           H  
HETATM   58  H39 UNL     1      -8.332  -1.083   0.101  1.00  0.00           H  
HETATM   59  H40 UNL     1      -6.629  -1.524  -0.221  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   18   51
CONECT   17   52   53   54
CONECT   18   19   55   56
CONECT   19   57   58   59
END

HMDB0061863
     RDKit          3D
3-Methyloctadecane
 59 58  0  0  0  0  0  0  0  0999 V2000
    7.7746    0.8084    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    0.5742    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -0.8662    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.2714   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.8811   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    0.5347   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.6735   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.1009   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.1012   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.3858   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.2980   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.1028   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.4228   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.2548   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.0806    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.1153    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   -1.4995    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715    0.2582    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.6897   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    1.9063    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    0.4779    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    0.2190    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    0.9639    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    1.1106    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528   -1.4121    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -1.3501    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -0.9488   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -2.4207   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.3971    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -1.4136   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.2633    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.8478   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    0.2557    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.7527   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.1985   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.1129   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.2099   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.4020   -3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.2914   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -1.4229   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.9260   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.8650   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.7146   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.5830   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.7482   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    2.4542   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    1.6543   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    2.0292    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.2343    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.9281   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276    0.6061    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -2.0717    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -2.0060    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.4628    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    1.3144    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.1095    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.1003   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -1.0830    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -1.5239   -0.2208 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
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₄₀

Average Molecular Weight

268.5209

Monoisotopic Molecular Weight

268.31300128

IUPAC Name

3-methyloctadecane

Traditional Name

3-methyloctadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3

InChI Key

PGZRTPKNSFMAOP-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

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	7.2e-06 g/L	ALOGPS
logP	9.51	ALOGPS
logP	8.75	ChemAxon
logS	-7.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	89.17 m³·mol⁻¹	ChemAxon
Polarizability	39.33 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]+	171.33	31661259
DarkChem	[M-H]-	173.768	31661259
DeepCCS	[M+H]+	175.873	30932474
DeepCCS	[M-H]-	171.853	30932474
DeepCCS	[M-2H]-	209.325	30932474
DeepCCS	[M+Na]+	185.037	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyloctadecane	CCCCCCCCCCCCCCCC(C)CC	1872.4	Standard polar	33892256
3-Methyloctadecane	CCCCCCCCCCCCCCCC(C)CC	1867.6	Standard non polar	33892256
3-Methyloctadecane	CCCCCCCCCCCCCCCC(C)CC	1877.4	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-Methyloctadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-07dw-5930000000-6da5c9c1b6268785c515	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyloctadecane 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-Methyloctadecane 10V, Positive-QTOF	splash10-014i-0090000000-b46f67f048e02158458f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Positive-QTOF	splash10-01ba-8970000000-a015e2ef34a1e8b5824d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Positive-QTOF	splash10-0abc-9100000000-efd23b4c47fd5f1a7a67	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Negative-QTOF	splash10-014i-0090000000-12f9a18a88ad70114068	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Negative-QTOF	splash10-014i-0090000000-beedb7072868dfc88f80	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Negative-QTOF	splash10-0fri-3960000000-0081ec03206096d65731	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Negative-QTOF	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Negative-QTOF	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Negative-QTOF	splash10-014i-1690000000-ce590d3bb0323506fbfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 10V, Positive-QTOF	splash10-014i-3090000000-82774964a48e975999fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 20V, Positive-QTOF	splash10-0aor-9120000000-2fa602353b9fed1f62af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyloctadecane 40V, Positive-QTOF	splash10-0a4l-9000000000-dc90415b7f81f06a6898	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110905

PDB ID

Not Available

ChEBI ID

88669

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

Yu Y, Ma F, Cao Y, Zhang J, Zhang Y, Duan S, Wei Y, Zhu S, Chen N: Structural and functional difference of pheromone binding proteins in discriminating chemicals in the gypsy moth, Lymantria dispar. Int J Biol Sci. 2012;8(7):979-91. doi: 10.7150/ijbs.4557. Epub 2012 Jul 30. [PubMed:22904666 ]
Karl Eiter, 'Preparation of cis-7,8-epoxy-2-methyloctadecane.' U.S. Patent US3975409, issued July, 1969. [Link]

Showing metabocard for 3-Methyloctadecane (HMDB0061863)

MOL for HMDB0061863 (3-Methyloctadecane)

3D MOL for HMDB0061863 (3-Methyloctadecane)

3D SDF for HMDB0061863 (3-Methyloctadecane)

3D-SDF for HMDB0061863 (3-Methyloctadecane)

PDB for HMDB0061863 (3-Methyloctadecane)

3D PDB for HMDB0061863 (3-Methyloctadecane)

SMILES for HMDB0061863 (3-Methyloctadecane)

INCHI for HMDB0061863 (3-Methyloctadecane)

Structure for HMDB0061863 (3-Methyloctadecane)

3D Structure for HMDB0061863 (3-Methyloctadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra