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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:42 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002221

Secondary Accession Numbers

HMDB02221

Metabolite Identification

Common Name

2,6,10-Trimethylundecanoic acid

Description

2,6,10-Trimethylundecanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 2,6,10-Trimethylundecanoic acid.

Structure

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

HMDB0002221
     RDKit          3D
2,6,10-Trimethylundecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.7619    1.1709    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    0.1148    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.9335   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.7884   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.1033   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.7270   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.1148    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    1.1208    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    0.8569   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.0520   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.9975   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -0.3783    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.5280    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    0.4617   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.6475   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.0848    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    0.6515    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    1.8096    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.7897   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.3547    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -1.0303    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -0.5697   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -1.9145   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.0920   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.7286   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.9482   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.4246   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.3073    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.5309   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.5641    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.2953    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.8476    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    2.1269    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.5177    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.5090   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.5511   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.6568   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.6099   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -1.7428   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.1416    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -2.3183    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -1.1768    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -2.0092    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.6074    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END


  Mrv0541 02231219262D          

 16 15  0  0  0  0            999 V2000
   30.0584   -4.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3439   -3.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7718   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6295   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0574   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6286   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4863   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9151   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3430   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2007   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7718   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1997   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6295   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3439   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002221

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)

> <INCHI_KEY>
QFIWFUDXERFOIY-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.914444240158662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10-trimethylundecanoic acid

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.150763923666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793865317857

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.7503

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10-trimethylundecanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0002221
     RDKit          3D
2,6,10-Trimethylundecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.7619    1.1709    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    0.1148    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.9335   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.7884   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.1033   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.7270   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.1148    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    1.1208    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    0.8569   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.0520   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.9975   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -0.3783    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.5280    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    0.4617   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.6475   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.0848    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    0.6515    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    1.8096    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.7897   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.3547    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -1.0303    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -0.5697   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -1.9145   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.0920   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.7286   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.9482   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.4246   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.3073    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.5309   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.5641    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.2953    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.8476    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    2.1269    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.5177    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.5090   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.5511   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.6568   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.6099   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -1.7428   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.1416    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -2.3183    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -1.1768    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -2.0092    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.6074    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      56.109  -8.749   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      54.775  -6.439   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      48.107  -8.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.773  -8.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.442  -8.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.774  -7.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.107  -7.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.441  -7.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.108  -7.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.440  -8.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.775  -8.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.107 -10.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.439  -7.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.773 -10.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      53.442 -10.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.775  -7.978   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    6    8   12                                                  
CONECT    4    7   13   14                                                  
CONECT    5    9   15   16                                                  
CONECT    6    3   10                                                       
CONECT    7    4   10                                                       
CONECT    8    3   11                                                       
CONECT    9    5   11                                                       
CONECT   10    6    7                                                       
CONECT   11    8    9                                                       
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    1    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0002221
HETATM    1  C1  UNL     1      -4.762   1.171   0.697  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.791   0.115   0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.644  -0.934  -0.487  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.852   0.788  -0.765  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.829  -0.103  -1.332  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.833  -0.727  -0.445  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.131   0.115   0.277  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.462   1.121   1.213  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.097   0.857  -0.623  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.932  -0.052  -1.468  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.779  -0.998  -0.695  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.768  -0.378   0.223  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.521  -1.528   0.909  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.777   0.462  -0.410  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.815   0.648  -1.648  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.736   1.085   0.367  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.683   0.651   1.018  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.322   1.810   1.491  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.047   1.790  -0.201  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.316  -0.355   1.061  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.578  -1.030   0.105  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.956  -0.570  -1.496  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.155  -1.915  -0.508  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.527   1.092  -1.628  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.536   1.729  -0.323  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.379  -0.948  -1.849  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.321   0.425  -2.177  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.410  -1.307   0.342  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.236  -1.531  -0.978  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.767  -0.564   0.903  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.262   1.295   2.070  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.416   0.848   1.648  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.456   2.127   0.699  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.697   1.518   0.028  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.503   1.509  -1.291  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.537   0.551  -2.141  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.234  -0.657  -2.090  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.355  -1.610  -1.444  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.189  -1.743  -0.118  1.00  0.00           H  
HETATM   40  H24 UNL     1       3.228   0.142   1.064  1.00  0.00           H  
HETATM   41  H25 UNL     1       3.808  -2.318   1.245  1.00  0.00           H  
HETATM   42  H26 UNL     1       5.191  -1.177   1.692  1.00  0.00           H  
HETATM   43  H27 UNL     1       5.135  -2.009   0.100  1.00  0.00           H  
HETATM   44  H28 UNL     1       6.050   0.607   1.202  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8    9   30
CONECT    8   31   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   15   15   16
CONECT   16   44
END

HMDB0002221
     RDKit          3D
2,6,10-Trimethylundecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.7619    1.1709    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    0.1148    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.9335   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.7884   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.1033   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.7270   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.1148    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    1.1208    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    0.8569   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.0520   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.9975   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -0.3783    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.5280    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    0.4617   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.6475   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.0848    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    0.6515    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    1.8096    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.7897   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.3547    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -1.0303    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -0.5697   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -1.9145   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    1.0920   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.7286   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.9482   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.4246   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.3073    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.5309   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.5641    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.2953    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.8476    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    2.1269    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.5177    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.5090   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.5511   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.6568   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.6099   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -1.7428   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.1416    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -2.3183    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -1.1768    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -2.0092    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.6074    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,10-Trimethylundecanoate	Generator
2,6,10-Trimethyl-undecanoate	Generator, HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

2,6,10-trimethylundecanoic acid

Traditional Name

2,6,10-trimethylundecanoate

CAS Registry Number

1115-94-2

SMILES

CC(C)CCCC(C)CCCC(C)C(O)=O

InChI Identifier

InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)

InChI Key

QFIWFUDXERFOIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020285 )

Ontology

Not Available

Urine (HMDB: HMDB0002221)

Cellular substructure

Membrane (HMDB: HMDB0002221)
Extracellular (HMDB: HMDB0002221)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002221)

Source

Endogenous

Endogenous (HMDB: HMDB0002221)

Animal

Animal (HMDB: HMDB0002221)

Exogenous

Food

Food (HMDB: HMDB0002221)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002221)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002221)

Cellular process

Cell signaling (HMDB: HMDB0002221)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002221)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002221)

Nutrient

Nutrient (HMDB: HMDB0002221)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002221)

Emulsifier (HMDB: HMDB0002221)

Physical Properties

State

Solid

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	0.003 g/L	ALOGPS
logP	5.25	ALOGPS
logP	5.15	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.75 m³·mol⁻¹	ChemAxon
Polarizability	28.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.249	31661259
DarkChem	[M-H]-	153.672	31661259
DeepCCS	[M+H]+	159.871	30932474
DeepCCS	[M-H]-	155.851	30932474
DeepCCS	[M-2H]-	193.481	30932474
DeepCCS	[M+Na]+	169.145	30932474
AllCCS	[M+H]+	162.2	32859911
AllCCS	[M+H-H2O]+	158.8	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6,10-Trimethylundecanoic acid	CC(C)CCCC(C)CCCC(C)C(O)=O	2511.6	Standard polar	33892256
2,6,10-Trimethylundecanoic acid	CC(C)CCCC(C)CCCC(C)C(O)=O	1593.7	Standard non polar	33892256
2,6,10-Trimethylundecanoic acid	CC(C)CCCC(C)CCCC(C)C(O)=O	1639.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6,10-Trimethylundecanoic acid,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)C(=O)O[Si](C)(C)C	1659.1	Semi standard non polar	33892256
2,6,10-Trimethylundecanoic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)C(=O)O[Si](C)(C)C(C)(C)C	1883.7	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 - 2,6,10-Trimethylundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9800000000-4ffed042773559e80625	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10-Trimethylundecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9420000000-424efbf72991bfab3f34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10-Trimethylundecanoic acid 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 - 2,6,10-Trimethylundecanoic acid 10V, Positive-QTOF	splash10-01t9-0490000000-bc4af833926989b4363b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Positive-QTOF	splash10-0bw9-6930000000-de22368244b8e3e10fd7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Positive-QTOF	splash10-0a4i-9300000000-fa9966f728d6d80d2516	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 10V, Negative-QTOF	splash10-004i-0190000000-c4edb71ba187e0aa5c2d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Negative-QTOF	splash10-0059-0890000000-79e1d322cc459f632280	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Negative-QTOF	splash10-0avl-8900000000-023104675749a7bc8ab7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 10V, Negative-QTOF	splash10-004i-0090000000-aaa1334bcdf77ff34dd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Negative-QTOF	splash10-004i-0490000000-ade3d0cc2c05511c3a2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Negative-QTOF	splash10-01ox-9810000000-cb3594d0b29202791a97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 10V, Positive-QTOF	splash10-01t9-9780000000-dc70d4fab38d730e86aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 20V, Positive-QTOF	splash10-07ii-9200000000-6fc512c617610afa6ac6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethylundecanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-91286d43dd1b2e2916ed	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

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

FDB022915

KNApSAcK ID

Not Available

Chemspider ID

2310089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6556

PubChem Compound

3047764

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kuraray Co., Ltd., Japan. 2,6,10-Trimethylundecanoic acid and 2,6,10-trimethyl-9-undecenoic acid. Jpn. Kokai Tokkyo Koho (1985), 4 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ferdinandusse S, Rusch H, van Lint AE, Dacremont G, Wanders RJ, Vreken P: Stereochemistry of the peroxisomal branched-chain fatty acid alpha- and beta-oxidation systems in patients suffering from different peroxisomal disorders. J Lipid Res. 2002 Mar;43(3):438-44. [PubMed:11893780 ]

Showing metabocard for 2,6,10-Trimethylundecanoic acid (HMDB0002221)

MOL for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

3D MOL for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

3D SDF for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

3D-SDF for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

PDB for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

3D PDB for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

SMILES for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

INCHI for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

Structure for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

3D Structure for HMDB0002221 (2,6,10-Trimethylundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra