Hmdb loader

Showing metabocard for 4-Methyltetradecane (HMDB0302457)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:55:38 UTC
Update Date2021-09-23 17:55:38 UTC
HMDB IDHMDB0302457
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methyltetradecane
Description4-methyltetradecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 4-methyltetradecane can be found in a number of food items such as orange bell pepper, red bell pepper, green bell pepper, and pepper (c. frutescens), which makes 4-methyltetradecane a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302457 (4-Methyltetradecane)

  Mrv0541 02241221292D          

 15 14  0  0  0  0            999 V2000
   11.9033   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302457 (4-Methyltetradecane)

HMDB0302457
     RDKit          3D
4-Methyltetradecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    4.8753   -1.7782   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.7483   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.1711   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -0.1402    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.1775    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.1865    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.7884    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.6138    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    1.2410    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    1.0750    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.0402   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    0.3295   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3172   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -1.3922   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -2.5876   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -1.3272   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -2.1403   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -2.6007   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.1916   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.4928   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2575   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.1346    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5041    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.0340    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.0126   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.5865   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    3.1860    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    2.3063    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    0.8477    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    2.5781    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    2.5628    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.7962    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.9752    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.2936    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    2.0486    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    0.9570    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.9289    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.3556   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.3800   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.3773   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.7437    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.5791   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.0797   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -1.7038   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -2.5681   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -2.5834    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -3.4980   -1.1711 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END
Download

3D SDF for HMDB0302457 (4-Methyltetradecane)

  Mrv0541 02241221292D          

 15 14  0  0  0  0            999 V2000
   11.9033   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302457

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h15H,4-14H2,1-3H3

> <INCHI_KEY>
ITVMHPMCNRGCIY-UHFFFAOYSA-N

> <FORMULA>
C15H32

> <MOLECULAR_WEIGHT>
212.4146

> <EXACT_MASS>
212.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.742831397436824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyltetradecane

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
6.974706309

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.7648

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyltetradecane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302457 (4-Methyltetradecane)

HMDB0302457
     RDKit          3D
4-Methyltetradecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    4.8753   -1.7782   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.7483   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.1711   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -0.1402    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.1775    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.1865    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.7884    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.6138    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    1.2410    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    1.0750    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.0402   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    0.3295   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3172   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -1.3922   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -2.5876   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -1.3272   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -2.1403   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -2.6007   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    0.1916   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.4928   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2575   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.1346    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5041    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.0340    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.0126   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.5865   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    3.1860    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    2.3063    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    0.8477    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    2.5781    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    2.5628    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.7962    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.9752    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.2936    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    2.0486    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    0.9570    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.9289    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.3556   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.3800   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.3773   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.7437    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.5791   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.0797   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -1.7038   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -2.5681   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -2.5834    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -3.4980   -1.1711 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END
Download

PDB for HMDB0302457 (4-Methyltetradecane)

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      22.219  -5.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.883  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
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                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0302457 (4-Methyltetradecane)

COMPND    HMDB0302457
HETATM    1  C1  UNL     1       4.875  -1.778  -2.059  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.428  -0.748  -1.035  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.197  -1.171  -0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.783  -0.140   0.716  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.497   1.177   0.049  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.087   2.187   1.081  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.880   1.788   1.825  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.293   1.614   0.811  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.455   1.241   1.640  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.746   1.075   0.972  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.829   0.040  -0.088  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.978   0.329  -1.273  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.264  -0.317  -0.390  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.326  -1.392  -1.425  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.559  -2.588  -0.835  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.026  -1.327  -3.061  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.896  -2.140  -1.748  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.134  -2.601  -2.056  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.205   0.192  -1.613  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.250  -0.493  -0.341  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.314  -1.258  -1.010  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.317  -2.135   0.231  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.943  -0.504   1.335  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.652  -0.034   1.417  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.763   1.013  -0.754  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.449   1.587  -0.427  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.880   3.186   0.609  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.918   2.306   1.836  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.983   0.848   2.370  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.498   2.578   2.519  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.334   2.563   0.274  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.019   0.796   0.118  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.593   1.975   2.506  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.172   0.294   2.239  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.081   2.049   0.454  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.587   0.957   1.728  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.412  -0.929   0.376  1.00  0.00           H  
HETATM   38  H23 UNL     1      -2.655   0.356  -2.200  1.00  0.00           H  
HETATM   39  H24 UNL     1      -1.568   1.380  -1.302  1.00  0.00           H  
HETATM   40  H25 UNL     1      -1.161  -0.377  -1.445  1.00  0.00           H  
HETATM   41  H26 UNL     1      -4.681  -0.744   0.562  1.00  0.00           H  
HETATM   42  H27 UNL     1      -4.865   0.579  -0.653  1.00  0.00           H  
HETATM   43  H28 UNL     1      -3.838  -1.080  -2.351  1.00  0.00           H  
HETATM   44  H29 UNL     1      -5.390  -1.704  -1.618  1.00  0.00           H  
HETATM   45  H30 UNL     1      -2.514  -2.568  -1.154  1.00  0.00           H  
HETATM   46  H31 UNL     1      -3.600  -2.583   0.271  1.00  0.00           H  
HETATM   47  H32 UNL     1      -4.094  -3.498  -1.171  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   45   46   47
END
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SMILES for HMDB0302457 (4-Methyltetradecane)

CCCCCCCCCCC(C)CCC
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INCHI for HMDB0302457 (4-Methyltetradecane)

InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h15H,4-14H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H32
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
IUPAC Name4-methyltetradecane
Traditional Name4-methyltetradecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h15H,4-14H2,1-3H3
InChI KeyITVMHPMCNRGCIY-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.27ALOGPS
logP6.97ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity70.76 m³·mol⁻¹ChemAxon
Polarizability30.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB004634
KNApSAcK IDNot Available
Chemspider ID453734
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available