Hmdb loader

Showing metabocard for 2-Methylundecane (HMDB0059888)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:05 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059888
Secondary Accession Numbers
  • HMDB59888
Metabolite Identification
Common Name2-Methylundecane
Description2-Methylundecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylundecane is possibly neutral. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
Structure
Data?1563865987
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059888 (2-Methylundecane)

23459
  Mrv0541 12191221422D          

 38 37  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059888 (2-Methylundecane)

HMDB0059888
     RDKit          3D
2-Methylundecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.3066    0.4014    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -0.3466    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -0.1579    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.6468   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.4516   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.9773   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.0704   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.3098   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.5648   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.3399    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.6285   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    0.7987    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.2906   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2578   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.4273    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.0085    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.6746    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9371    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7643   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -0.1977   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.9115   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.0513   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    1.4099    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.5591   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    2.1131   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.6692   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.7792   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.6735    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.6410   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    0.1447   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    0.1767   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.1475    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -0.1323    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    1.4358    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.8566   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -2.0844   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.0791    0.8123 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
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END
Download

3D SDF for HMDB0059888 (2-Methylundecane)

23459
  Mrv0541 12191221422D          

 38 37  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059888

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3

> <INCHI_KEY>
GTJOHISYCKPIMT-UHFFFAOYSA-N

> <FORMULA>
C12H26

> <MOLECULAR_WEIGHT>
170.3348

> <EXACT_MASS>
170.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.565101484034635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylundecane

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
5.641000313999999

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
56.9618

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylundecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059888 (2-Methylundecane)

HMDB0059888
     RDKit          3D
2-Methylundecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.3066    0.4014    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -0.3466    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -0.1579    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.6468   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.4516   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.9773   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.0704   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.3098   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.5648   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.3399    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.6285   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    0.7987    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.2906   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2578   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.4273    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.0085    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.6746    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9371    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7643   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -0.1977   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.9115   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.0513   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    1.4099    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.5591   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    2.1131   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.6692   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.7792   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.6735    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.6410   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    0.1447   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    0.1767   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.1475    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -0.1323    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    1.4358    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.8566   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -2.0844   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.0791    0.8123 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
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END
Download

PDB for HMDB0059888 (2-Methylundecane)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 23459                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       9.029   1.887   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.801   1.887   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       6.468  -0.346   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.695  -0.346   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.361   1.887   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.134   1.887   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.696   1.887   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      10.469   1.887   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.414   1.340   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      11.802  -0.346   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      13.030  -0.346   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      14.363   1.887   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      13.136   1.887   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.459  -1.155   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.414  -2.110   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.369  -1.155   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      14.470  -0.346   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      15.697  -0.346   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      16.895   0.328   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      17.244   1.632   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      15.940   1.982   0.000  0.00  0.00           H+0
CONECT    1    2    3   13   14                                             
CONECT    2    1    4   15   16                                             
CONECT    3    1    5   17   18                                             
CONECT    4    2    6   19   20                                             
CONECT    5    3    7   21   22                                             
CONECT    6    4    9   10   23                                             
CONECT    7    5    8   24   25                                             
CONECT    8    7   11   26   27                                             
CONECT    9    6   28   29   30                                             
CONECT   10    6   31   32   33                                             
CONECT   11    8   12   34   35                                             
CONECT   12   11   36   37   38                                             
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END
Download

3D PDB for HMDB0059888 (2-Methylundecane)

COMPND    HMDB0059888
HETATM    1  C1  UNL     1       5.307   0.401   0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.397  -0.347   1.170  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.935  -0.158   0.803  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.647  -0.647  -0.578  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.193  -0.452  -0.893  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.738   0.977  -0.839  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.704   1.070  -1.189  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.644   0.310  -0.287  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.038   0.565  -0.830  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.097  -0.139  -0.022  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.068   0.340   1.419  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.989  -1.629  -0.122  1.00  0.00           C  
HETATM   13  H1  UNL     1       6.176   0.799   0.793  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.707  -0.291  -0.536  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.810   1.258  -0.261  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.602  -1.427   1.169  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.493  -0.009   2.228  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.338  -0.675   1.577  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.677   0.937   0.873  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.812  -1.764  -0.584  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.286  -0.198  -1.350  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.002  -0.912  -1.897  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.565  -1.051  -0.190  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.862   1.410   0.176  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.311   1.559  -1.576  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.085   2.113  -1.228  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.897   0.669  -2.227  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.405  -0.779  -0.299  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.510   0.674   0.740  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.207   1.641  -0.840  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.062   0.145  -1.856  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.078   0.177  -0.434  1.00  0.00           H  
HETATM   33  H21 UNL     1      -3.096   0.147   1.910  1.00  0.00           H  
HETATM   34  H22 UNL     1      -4.899  -0.132   1.977  1.00  0.00           H  
HETATM   35  H23 UNL     1      -4.257   1.436   1.415  1.00  0.00           H  
HETATM   36  H24 UNL     1      -3.262  -1.857  -0.939  1.00  0.00           H  
HETATM   37  H25 UNL     1      -4.985  -2.084  -0.308  1.00  0.00           H  
HETATM   38  H26 UNL     1      -3.574  -2.079   0.812  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   32
CONECT   11   33   34   35
CONECT   12   36   37   38
END
Download

SMILES for HMDB0059888 (2-Methylundecane)

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059888 (2-Methylundecane)

InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H26
Average Molecular Weight170.3348
Monoisotopic Molecular Weight170.203450832
IUPAC Name2-methylundecane
Traditional Name2-methylundecane
CAS Registry NumberNot Available
SMILES
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
InChI KeyGTJOHISYCKPIMT-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
Biological location
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
Water Solubility0.00019 g/LALOGPS
logP6.97ALOGPS
logP5.64ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity56.96 m³·mol⁻¹ChemAxon
Polarizability24.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.49631661259
DarkChem[M-H]-142.04431661259
DeepCCS[M+H]+144.52330932474
DeepCCS[M-H]-142.62730932474
DeepCCS[M-2H]-176.59330932474
DeepCCS[M+Na]+150.47630932474
AllCCS[M+H]+148.832859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+152.432859911
AllCCS[M+Na]+153.432859911
AllCCS[M-H]-152.232859911
AllCCS[M+Na-2H]-154.232859911
AllCCS[M+HCOO]-156.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylundecane[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]1574.0Standard polar33892256
2-Methylundecane[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]1233.4Standard non polar33892256
2-Methylundecane[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]1375.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylundecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adv-9300000000-0617fdf7c761bff4656a2017-09-20Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 10V, Positive-QTOFsplash10-00di-1900000000-5e67b42078acaf7a35d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 20V, Positive-QTOFsplash10-00di-8900000000-e6e3a70a8dc78871bf162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 40V, Positive-QTOFsplash10-0a4l-9000000000-22a80d6d78648ffa23f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 10V, Negative-QTOFsplash10-014i-0900000000-9bad2e117436ac812c2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 20V, Negative-QTOFsplash10-014i-0900000000-c7a7dc1fa8edba1b59d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 40V, Negative-QTOFsplash10-0rk9-9700000000-32468645f21c2f3777a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 10V, Positive-QTOFsplash10-05g0-9200000000-1b9ccfb24d09b70bc7cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 20V, Positive-QTOFsplash10-0abi-9000000000-a48e09a9085f1b4186612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 40V, Positive-QTOFsplash10-0006-9000000000-70b5dafcd7731dc0cd672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 10V, Negative-QTOFsplash10-014i-0900000000-d6c880cdece8715972362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 20V, Negative-QTOFsplash10-014i-0900000000-d6c880cdece8715972362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecane 40V, Negative-QTOFsplash10-014i-9700000000-adba838801873fd5d9aa2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23459
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