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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:13:32 UTC

Update Date

2021-09-24 12:13:32 UTC

HMDB ID

HMDB0304761

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Methyldodecanoic acid

Description

isotridecanoic acid, also known as 13:0 iso or 11-methyllauric 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 very few articles have been published on isotridecanoic acid.

Structure

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

HMDB0304761
     RDKit          3D
11-Methyldodecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.8156   -0.6807   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.5408    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -1.8515    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    0.5593    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2808   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3290   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.4955   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.1987   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.4811    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.6341    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.2178    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -0.3826   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.7964   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.9981   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.5998   -2.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.2457    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935    0.2997   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -1.2939   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -0.1940    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -1.8933    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -2.6291    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.2063    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.5038    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.5570    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.6936   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    0.2736   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    1.1237   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.3476   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    2.2363   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.8732    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.1823   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.5486    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.4204    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.6411    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.2226    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -1.4367    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -2.0569    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -1.7837   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.1033   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.0434   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    1.1466   -3.4110 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
  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
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END


  Mrv1652304032018322D          

 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
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    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
   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
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  4  3  1  0  0  0  0
  5  3  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  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  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>
HMDB0304761

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
SIOLDWZBFABPJU-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.349

> <EXACT_MASS>
214.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.683628371234462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyldodecanoic acid

> <ALOGPS_LOGP>
5.25

> <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>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.2282

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoundecylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304761
     RDKit          3D
11-Methyldodecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.8156   -0.6807   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.5408    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -1.8515    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    0.5593    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2808   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3290   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.4955   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.1987   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.4811    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.6341    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.2178    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -0.3826   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.7964   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.9981   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.5998   -2.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.2457    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935    0.2997   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -1.2939   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -0.1940    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -1.8933    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -2.6291    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.2063    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.5038    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.5570    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.6936   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    0.2736   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    1.1237   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.3476   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    2.2363   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.8732    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.1823   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.5486    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.4204    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.6411    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.2226    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -1.4367    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -2.0569    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -1.7837   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.1033   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.0434   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    1.1466   -3.4110 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
  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
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.884   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      11.550   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      26.221   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   12                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12    1    2   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    HMDB0304761
HETATM    1  C1  UNL     1      -4.816  -0.681  -0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.721  -0.541   0.992  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.097  -1.852   1.338  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.760   0.559   0.667  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.118   0.281  -0.671  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.135   1.329  -1.073  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.028   1.495  -0.138  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.841   0.199  -0.033  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.969   0.481   0.915  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.902  -0.634   1.149  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.639  -1.218   0.018  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.574  -0.383  -0.754  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.037   0.796  -1.447  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.277   1.998  -1.088  1.00  0.00           O  
HETATM   15  O2  UNL     1       3.222   0.600  -2.561  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.634  -1.246   0.440  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.193   0.300  -0.322  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.472  -1.294  -0.905  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.267  -0.194   1.921  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.000  -1.893   1.255  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.560  -2.629   0.662  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.384  -2.206   2.372  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.337   1.504   0.640  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.956   0.557   1.416  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.619  -0.694  -0.620  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.923   0.274  -1.441  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.717   1.124  -2.079  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.615   2.348  -1.161  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.719   2.236  -0.597  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.247   1.873   0.848  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.111  -0.182  -1.009  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.124  -0.549   0.419  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.497   1.420   0.751  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.441   0.641   1.925  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.695  -0.223   1.856  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.432  -1.437   1.767  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.275  -2.057   0.462  1.00  0.00           H  
HETATM   38  H23 UNL     1       2.996  -1.784  -0.705  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.491  -0.103  -0.172  1.00  0.00           H  
HETATM   40  H25 UNL     1       4.994  -1.043  -1.581  1.00  0.00           H  
HETATM   41  H26 UNL     1       3.305   1.147  -3.411  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   41
END

HMDB0304761
     RDKit          3D
11-Methyldodecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.8156   -0.6807   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.5408    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -1.8515    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    0.5593    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2808   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3290   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.4955   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.1987   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.4811    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.6341    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.2178    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -0.3826   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.7964   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.9981   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.5998   -2.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.2457    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935    0.2997   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -1.2939   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -0.1940    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -1.8933    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -2.6291    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.2063    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.5038    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.5570    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.6936   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    0.2736   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    1.1237   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    2.3476   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    2.2363   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.8732    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.1823   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.5486    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.4204    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.6411    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.2226    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -1.4367    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -2.0569    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -1.7837   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.1033   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.0434   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    1.1466   -3.4110 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
  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
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 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
11-Methyllauric acid	ChEBI
13:0 Iso	ChEBI
C13:0 Iso	ChEBI
I13:0	ChEBI
Iso-C13:0	ChEBI
11-Methyllaate	Generator
11-Methyllaic acid	Generator
Isotridecanoate	Generator
11-Methyldodecanoate	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.349

Monoisotopic Molecular Weight

214.193280077

IUPAC Name

11-methyldodecanoic acid

Traditional Name

isoundecylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC(O)=O

InChI Identifier

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

InChI Key

SIOLDWZBFABPJU-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

medium-chain fatty acid (CHEBI:77359 )
branched-chain saturated fatty acid (CHEBI:77359 )
methyl-branched fatty acid (CHEBI:77359 )
Branched fatty acids (LMFA01020006 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304761)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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
logP	5.25	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.95	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	27.68 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
AllCCS	[M+H]+	157.953	32859911
AllCCS	[M+H-H2O]+	154.455	32859911
AllCCS	[M+Na]+	162.138	32859911
AllCCS	[M+NH4]+	161.203	32859911
AllCCS	[M-H]-	159.601	32859911
AllCCS	[M+Na-2H]-	160.995	32859911
AllCCS	[M+HCOO]-	162.639	32859911
DeepCCS	[M+H]+	153.602	30932474
DeepCCS	[M-H]-	149.582	30932474
DeepCCS	[M-2H]-	186.981	30932474
DeepCCS	[M+Na]+	162.674	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 10V, Positive-QTOF	splash10-00kb-0920000000-5e6e6e9d3fdf71bb6ffa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 20V, Positive-QTOF	splash10-066s-5910000000-c6d5294fa70e28a2216b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-babbb5b81854c6e8b345	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 10V, Negative-QTOF	splash10-03di-0390000000-af7dca9a296a557afab3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 20V, Negative-QTOF	splash10-03xs-1960000000-899919043211578a6a41	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 40V, Negative-QTOF	splash10-0a4l-9400000000-c0532f7b891a8cd71c92	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 10V, Positive-QTOF	splash10-05ts-9310000000-0c6011f837dc4fa02991	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 20V, Positive-QTOF	splash10-0a4i-9000000000-7d580933d3dc8b0f64f2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-979ea4e1fee2e9201af6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 10V, Negative-QTOF	splash10-03di-0090000000-2d11d0bb0b3968669fbf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 20V, Negative-QTOF	splash10-03dj-0690000000-07f18e1b3aaffff19c1c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methyldodecanoic acid 40V, Negative-QTOF	splash10-002g-9600000000-727fd5fe87096b6afb7f	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB098117

KNApSAcK ID

C00052542

Chemspider ID

30548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

77359

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

Not Available

Showing metabocard for 11-Methyldodecanoic acid (HMDB0304761)

MOL for HMDB0304761 (11-Methyldodecanoic acid)

3D MOL for HMDB0304761 (11-Methyldodecanoic acid)

3D SDF for HMDB0304761 (11-Methyldodecanoic acid)

3D-SDF for HMDB0304761 (11-Methyldodecanoic acid)

PDB for HMDB0304761 (11-Methyldodecanoic acid)

3D PDB for HMDB0304761 (11-Methyldodecanoic acid)

SMILES for HMDB0304761 (11-Methyldodecanoic acid)

INCHI for HMDB0304761 (11-Methyldodecanoic acid)

Structure for HMDB0304761 (11-Methyldodecanoic acid)

3D Structure for HMDB0304761 (11-Methyldodecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra