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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:24 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061828

Secondary Accession Numbers

HMDB61828

Metabolite Identification

Common Name

9-Methyldodecanoic acid

Description

9-Methyldodecanoic 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. 9-Methyldodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061828
     RDKit          3D
9-Methyldodecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.8931    1.5285    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    0.1772    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.8002    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.3854    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.4437    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.2721   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    0.1521   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.2514   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.6630   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.2736   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.3029   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.5624   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.0261   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    1.0962   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287   -0.6092    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    1.5219    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    2.2258    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    2.0044    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -0.2288    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.2997   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.9891    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.7689    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.5732    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.0180    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.1623    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -2.0528    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.3832   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.3100   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.1268    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.6089    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -0.6742   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.0636   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    1.6551   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    0.7275   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.4284    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -1.2819   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.2912   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.3885   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.5516   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -0.6593    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510   -0.0375    0.8297 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
  4  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  2  0
 13 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
  5 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END


  Mrv0541 10081412312D          

 15 14  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    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
   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
   11.1888    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
   11.9033    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
    8.3309    3.9849    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
    7.6164    3.5724    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061828

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-9-12(2)10-7-5-4-6-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

> <INCHI_KEY>
NQWYEPPIHUGBHF-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.548801833657002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyldodecanoic acid

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.765327214

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786699107349

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.2282

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methyl lauric acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061828
     RDKit          3D
9-Methyldodecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.8931    1.5285    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    0.1772    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.8002    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.3854    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.4437    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.2721   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    0.1521   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.2514   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.6630   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.2736   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.3029   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.5624   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.0261   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    1.0962   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287   -0.6092    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    1.5219    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    2.2258    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    2.0044    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -0.2288    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.2997   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.9891    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.7689    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.5732    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.0180    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.1623    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -2.0528    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.3832   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.3100   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.1268    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.6089    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -0.6742   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.0636   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    1.6551   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    0.7275   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.4284    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -1.2819   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.2912   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.3885   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.5516   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -0.6593    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510   -0.0375    0.8297 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
  4  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  2  0
 13 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
  5 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.217   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   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      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.219   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      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9    3   12                                                       
CONECT   10    7   12                                                       
CONECT   11    8   13                                                       
CONECT   12    2    9   10                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0061828
HETATM    1  C1  UNL     1      -4.893   1.529   0.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.838   0.177   0.301  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.961  -0.800   1.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.535  -0.385   1.123  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.748  -1.444   1.866  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.922  -0.272  -0.257  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.462   0.152  -0.159  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.106   0.251  -1.559  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.540   0.663  -1.573  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.448  -0.274  -0.845  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.866   0.303  -0.963  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.859  -0.562  -0.265  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.208   0.026  -0.402  1.00  0.00           C  
HETATM   14  O1  UNL     1       6.340   1.096  -1.038  1.00  0.00           O  
HETATM   15  O2  UNL     1       7.329  -0.609   0.177  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.923   1.522   2.031  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.102   2.226   0.543  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.860   2.004   0.604  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.873  -0.229   0.277  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.505   0.300  -0.751  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.368  -0.989   2.038  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.999  -1.769   0.481  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.386   0.573   1.658  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.057  -1.018   2.613  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.410  -2.162   2.392  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.120  -2.053   1.176  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.476   0.383  -0.933  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.934  -1.310  -0.686  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.383   1.127   0.369  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.105  -0.609   0.403  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.113  -0.674  -2.108  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.477   1.064  -2.068  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.615   1.655  -1.085  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.874   0.727  -2.617  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.184  -0.428   0.218  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.502  -1.282  -1.306  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.853   1.291  -0.448  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.164   0.388  -2.020  1.00  0.00           H  
HETATM   39  H24 UNL     1       4.868  -1.552  -0.780  1.00  0.00           H  
HETATM   40  H25 UNL     1       4.633  -0.659   0.816  1.00  0.00           H  
HETATM   41  H26 UNL     1       7.851  -0.037   0.830  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    6   23
CONECT    5   24   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   37   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   41
END

HMDB0061828
     RDKit          3D
9-Methyldodecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.8931    1.5285    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    0.1772    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.8002    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.3854    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.4437    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.2721   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    0.1521   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.2514   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.6630   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.2736   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.3029   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.5624   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.0261   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    1.0962   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287   -0.6092    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    1.5219    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    2.2258    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    2.0044    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -0.2288    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.2997   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.9891    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.7689    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.5732    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.0180    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.1623    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -2.0528    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.3832   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.3100   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.1268    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.6089    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -0.6742   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.0636   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    1.6551   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    0.7275   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.4284    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -1.2819   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.2912   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.3885   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.5516   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -0.6593    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510   -0.0375    0.8297 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
  4  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  2  0
 13 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
  5 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Methyldodecanoate	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

9-methyldodecanoic acid

Traditional Name

9-methyl lauric acid

CAS Registry Number

Not Available

SMILES

CCCC(C)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H26O2/c1-3-9-12(2)10-7-5-4-6-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

InChI Key

NQWYEPPIHUGBHF-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
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 (LMFA01020068 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Process

Not Available

Role

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	0.0039 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.72	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	10	ChemAxon
Refractivity	63.23 m³·mol⁻¹	ChemAxon
Polarizability	27.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	153.728	31661259
DarkChem	[M-H]-	152.949	31661259
DeepCCS	[M+H]+	155.112	30932474
DeepCCS	[M-H]-	151.093	30932474
DeepCCS	[M-2H]-	188.424	30932474
DeepCCS	[M+Na]+	164.167	30932474
AllCCS	[M+H]+	159.2	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	162.5	32859911
AllCCS	[M+Na]+	163.4	32859911
AllCCS	[M-H]-	159.8	32859911
AllCCS	[M+Na-2H]-	161.2	32859911
AllCCS	[M+HCOO]-	162.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Methyldodecanoic acid	CCCC(C)CCCCCCCC(O)=O	2505.2	Standard polar	33892256
9-Methyldodecanoic acid	CCCC(C)CCCCCCCC(O)=O	1582.3	Standard non polar	33892256
9-Methyldodecanoic acid	CCCC(C)CCCCCCCC(O)=O	1630.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Methyldodecanoic acid,1TMS,isomer #1	CCCC(C)CCCCCCCC(=O)O[Si](C)(C)C	1687.8	Semi standard non polar	33892256
9-Methyldodecanoic acid,1TBDMS,isomer #1	CCCC(C)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	1924.6	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 - 9-Methyldodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-371947d5e36f59a35bf3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Methyldodecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9310000000-5761c0eb8e87c9157d20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Methyldodecanoic 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 - 9-Methyldodecanoic acid 10V, Positive-QTOF	splash10-00kb-0930000000-e16d4138caf10a830270	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 20V, Positive-QTOF	splash10-014j-5910000000-ab8389720ce27f2e4a99	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 40V, Positive-QTOF	splash10-00rf-9100000000-c8bd59411b2a055af221	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 10V, Negative-QTOF	splash10-03di-0390000000-af7dca9a296a557afab3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 20V, Negative-QTOF	splash10-03xs-1960000000-899919043211578a6a41	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 40V, Negative-QTOF	splash10-0a4l-9500000000-bfcf49f3c4a7e97f9218	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 10V, Positive-QTOF	splash10-01bj-9420000000-2c22cbc448c6151f8be3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 20V, Positive-QTOF	splash10-0600-9000000000-d43fffd18859c2e4875e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-961e0378e1d12f690ce6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 10V, Negative-QTOF	splash10-03di-0190000000-de462b6b0f76d425459e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 20V, Negative-QTOF	splash10-03di-1690000000-c2a2a271ed96198539f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methyldodecanoic acid 40V, Negative-QTOF	splash10-002f-9500000000-727ac07e039f9fc830ee	2021-09-25	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
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	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

5282643

PDB ID

Not Available

ChEBI ID

88622

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

Moss CW, Samuels SB, Liddle J, McKinney RM: Occurrence of branched-cahin hydroxy fatty acids in Pseudomonas maltophilia. J Bacteriol. 1973 Jun;114(3):1018-24. [PubMed:4712564 ]
Wilkinson SG, Galbraith L, Anderton WJ: Lipopolysaccharides from Pseudomonas maltophilia: composition of the lipopolysaccharide and structure of the side-chain polysaccharide from strain N.C.I.B. 9204. Carbohydr Res. 1983 Feb 1;112(2):241-52. [PubMed:6831490 ]
Neal DJ, Wilkinson SG: Lipopolysaccharides from Pseudomonas maltophilia. Structural studies of the side-chain, core, and lipid-A regions of the lipopolysaccharide from strain NCTC 10257. Eur J Biochem. 1982 Nov;128(1):143-9. [PubMed:7173201 ]
Pirttijarvi TS, Graeffe TH, Salkinoja-Salonen MS: Bacterial contaminants in liquid packaging boards: assessment of potential for food spoilage. J Appl Bacteriol. 1996 Oct;81(4):445-58. [PubMed:8896355 ]
Pirttijarvi TS, Andersson MA, Salkinoja-Salonen MS: Properties of Bacillus cereus and other bacilli contaminating biomaterial-based industrial processes. Int J Food Microbiol. 2000 Sep 25;60(2-3):231-9. [PubMed:11016612 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 9-Methyldodecanoic acid (HMDB0061828)

MOL for HMDB0061828 (9-Methyldodecanoic acid)

3D MOL for HMDB0061828 (9-Methyldodecanoic acid)

3D SDF for HMDB0061828 (9-Methyldodecanoic acid)

3D-SDF for HMDB0061828 (9-Methyldodecanoic acid)

PDB for HMDB0061828 (9-Methyldodecanoic acid)

3D PDB for HMDB0061828 (9-Methyldodecanoic acid)

SMILES for HMDB0061828 (9-Methyldodecanoic acid)

INCHI for HMDB0061828 (9-Methyldodecanoic acid)

Structure for HMDB0061828 (9-Methyldodecanoic acid)

3D Structure for HMDB0061828 (9-Methyldodecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra