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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:48 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031072

Secondary Accession Numbers

HMDB31072

Metabolite Identification

Common Name

12-Methyltridecanoic acid

Description

12-Methyltridecanoic acid, also known as 12-methyltridecancarbonsaeure or aseanostatin P1, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 12-Methyltridecanoic acid.

Structure

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

HMDB0031072
     RDKit          3D
12-Methyltridecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.1626    0.7400    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.0168    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.4420    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    0.1025    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.5083   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.4940   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.7430   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7713   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.0007   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.0038   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.7865   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.7907   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.5425   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -0.9395    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -1.5436    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.2642    1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    0.2015    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.7862    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    0.6712   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    0.4228    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -1.5204    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -1.6787    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -2.1112    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.4247    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -0.4125   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    2.1153   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.9942    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    1.0698   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.5601   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.3272   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    1.1856    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.8201   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.3865   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.0552   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4547    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -0.5578   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.9979   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.8470   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.4230    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    0.2699   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -1.2242   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.6237   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4784   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.1500    1.0759 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  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
  7 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
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END


  Mrv1652306251823462D          

 16 15  0  0  0  0            999 V2000
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031072

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

> <INCHI_KEY>
YYVJAABUJYRQJO-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.829011335690723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyltridecanoic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.209895879000001

> <ALOGPS_LOGS>
-5.15

> <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>
67.82919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031072
     RDKit          3D
12-Methyltridecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.1626    0.7400    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.0168    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.4420    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    0.1025    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.5083   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.4940   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.7430   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7713   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.0007   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.0038   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.7865   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.7907   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.5425   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -0.9395    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -1.5436    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.2642    1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    0.2015    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.7862    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    0.6712   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    0.4228    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -1.5204    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -1.6787    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -2.1112    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.4247    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -0.4125   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    2.1153   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.9942    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    1.0698   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.5601   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.3272   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    1.1856    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.8201   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.3865   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.0552   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4547    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -0.5578   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.9979   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.8470   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.4230    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    0.2699   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -1.2242   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.6237   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4784   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.1500    1.0759 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  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
  7 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
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0      16.210   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.877  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
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   10   14                                                       
CONECT   13    1    2   11                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0031072
HETATM    1  C1  UNL     1      -6.163   0.740   0.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.051   0.017   0.899  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.439  -1.442   1.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.742   0.103   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.271   1.508  -0.033  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.972   1.494  -0.798  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.873   0.743  -0.127  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.414   0.771  -0.941  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.506  -0.001  -0.230  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.794   0.004  -1.002  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.832  -0.787  -0.227  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.126  -0.791  -0.987  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.238  -1.542  -0.321  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.574  -0.940   0.981  1.00  0.00           C  
HETATM   15  O1  UNL     1       7.349  -1.544   1.742  1.00  0.00           O  
HETATM   16  O2  UNL     1       6.061   0.264   1.373  1.00  0.00           O  
HETATM   17  H1  UNL     1      -7.111   0.202   0.415  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.295   1.786   0.554  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.995   0.671  -0.894  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.894   0.423   1.920  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.080  -1.520   1.931  1.00  0.00           H  
HETATM   22  H6  UNL     1      -6.086  -1.679   0.155  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.557  -2.111   1.084  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.986  -0.425   0.802  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.763  -0.412  -0.820  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.040   2.115  -0.572  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.099   1.994   0.965  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.161   1.070  -1.824  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.688   2.560  -0.998  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.160  -0.327  -0.038  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.665   1.186   0.855  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.765   1.820  -1.039  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.261   0.387  -1.967  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.190  -1.055  -0.105  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.623   0.455   0.766  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.616  -0.558  -1.946  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.210   0.998  -1.177  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.484  -1.847  -0.138  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.987  -0.423   0.778  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.464   0.270  -1.160  1.00  0.00           H  
HETATM   41  H25 UNL     1       4.995  -1.224  -2.019  1.00  0.00           H  
HETATM   42  H26 UNL     1       5.992  -2.624  -0.238  1.00  0.00           H  
HETATM   43  H27 UNL     1       7.146  -1.478  -0.959  1.00  0.00           H  
HETATM   44  H28 UNL     1       6.463   1.150   1.076  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   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   15   16
CONECT   16   44
END

HMDB0031072
     RDKit          3D
12-Methyltridecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.1626    0.7400    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.0168    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.4420    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    0.1025    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.5083   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.4940   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.7430   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7713   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.0007   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.0038   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.7865   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.7907   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.5425   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -0.9395    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -1.5436    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.2642    1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    0.2015    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.7862    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    0.6712   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    0.4228    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -1.5204    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -1.6787    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -2.1112    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.4247    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -0.4125   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    2.1153   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.9942    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    1.0698   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.5601   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.3272   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    1.1856    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.8201   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.3865   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.0552   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4547    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -0.5578   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.9979   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.8470   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.4230    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    0.2699   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -1.2242   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.6237   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4784   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.1500    1.0759 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  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
  7 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
 12 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
12-Methyltridecancarbonsaeure	ChEBI
12-Methyltridecansaeure	ChEBI
12-Methyltridecylic acid	ChEBI
Aseanostatin P1	ChEBI
C14:0 Iso	ChEBI
I14:0	ChEBI
Iso-14:0	ChEBI
Iso-C14:0	ChEBI
12-Methyltridecylate	Generator
12-Methyltridecanoate	Generator
(+)-Isomyristic acid	HMDB
12-Methyl-tridecanoic acid	HMDB
Aseonostatin P1	HMDB
Isomyristic acid	HMDB
Tridecanoic acid, 12-methyl	HMDB
Isomyristate	Generator
12-Methyltridecanoic acid	MeSH

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

12-methyltridecanoic acid

Traditional Name

12-methyltridecanoic acid

CAS Registry Number

2724-57-4

SMILES

CC(C)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChI Key

YYVJAABUJYRQJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-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

long-chain fatty acid (CHEBI:43722 )
branched-chain saturated fatty acid (CHEBI:43722 )
Branched fatty acids (LMFA01020007 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	53 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.85	ALOGPS
logP	5.21	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	67.83 m³·mol⁻¹	ChemAxon
Polarizability	29.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.883	31661259
DarkChem	[M-H]-	156.671	31661259
DeepCCS	[M+H]+	157.313	30932474
DeepCCS	[M-H]-	153.294	30932474
DeepCCS	[M-2H]-	190.616	30932474
DeepCCS	[M+Na]+	166.358	30932474
AllCCS	[M+H]+	162.8	32859911
AllCCS	[M+H-H2O]+	159.4	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.8	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Methyltridecanoic acid	CC(C)CCCCCCCCCCC(O)=O	2627.4	Standard polar	33892256
12-Methyltridecanoic acid	CC(C)CCCCCCCCCCC(O)=O	1675.6	Standard non polar	33892256
12-Methyltridecanoic acid	CC(C)CCCCCCCCCCC(O)=O	1748.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Methyltridecanoic acid,1TMS,isomer #1	CC(C)CCCCCCCCCCC(=O)O[Si](C)(C)C	1806.2	Semi standard non polar	33892256
12-Methyltridecanoic acid,1TBDMS,isomer #1	CC(C)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2052.4	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 - 12-Methyltridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-839ccb6bca0a7a59e9b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Methyltridecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-007c-9320000000-0a589e054c5fec724012	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Methyltridecanoic 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 - 12-Methyltridecanoic acid 10V, Positive-QTOF	splash10-01t9-0390000000-1fcb69c0123c1901f41c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Positive-QTOF	splash10-07f0-6930000000-b3ad5a5834a3f3d78d38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Positive-QTOF	splash10-0a4i-9200000000-9e5ec634573d94de1d69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Negative-QTOF	splash10-004i-0190000000-1315617aee32334d628d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Negative-QTOF	splash10-0059-2590000000-c120ca42c76ed366125f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Negative-QTOF	splash10-0a4i-9400000000-0c6f93c1481625c12735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Positive-QTOF	splash10-0551-9220000000-b69014cc16607fc02cfc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Positive-QTOF	splash10-0a4r-9000000000-31221aa1256e3fc4788f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-f7d444420e9e1aa2f49b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 10V, Negative-QTOF	splash10-004i-0090000000-729bd19938497f4fbd31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 20V, Negative-QTOF	splash10-056r-0190000000-0aa51681227ab1202dc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanoic acid 40V, Negative-QTOF	splash10-0006-9410000000-3ea7d0051e92c594d5a2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003074

KNApSAcK ID

C00052549

Chemspider ID

453842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520298

PDB ID

Not Available

ChEBI ID

43722

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1621731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12-Methyltridecanoic acid (HMDB0031072)

MOL for HMDB0031072 (12-Methyltridecanoic acid)

3D MOL for HMDB0031072 (12-Methyltridecanoic acid)

3D SDF for HMDB0031072 (12-Methyltridecanoic acid)

3D-SDF for HMDB0031072 (12-Methyltridecanoic acid)

PDB for HMDB0031072 (12-Methyltridecanoic acid)

3D PDB for HMDB0031072 (12-Methyltridecanoic acid)

SMILES for HMDB0031072 (12-Methyltridecanoic acid)

INCHI for HMDB0031072 (12-Methyltridecanoic acid)

Structure for HMDB0031072 (12-Methyltridecanoic acid)

3D Structure for HMDB0031072 (12-Methyltridecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra