NP-MRD: Showing NP-Card for n-Tridecanoic acid (NP0331733)

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Record Information

Version

1.0

Created at

2023-07-28 20:03:54 UTC

Updated at

2024-04-19 09:49:50 UTC

NP-MRD ID

NP0331733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-Tridecanoic acid

Description

Tridecanoic acid, also known as N-tridecanoate or C13:0, 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. In humans, tridecanoic acid is involved in the acylcarnitine tridecanoylcarnitine pathway. Tridecanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2020 (PMID: 33171987). Based on a literature review a significant number of articles have been published on Tridecanoic acid (PMID: 32904730) (PMID: 34083687) (PMID: 33877446) (PMID: 33774363) (PMID: 33744484) (PMID: 33392676).

Structure

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

HMDB0000910
     RDKit          3D
Tridecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.2193   -1.9412    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -0.6337    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.4455    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.5111   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.5608   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.3081    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.0007   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3361    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.7073    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.4750    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.8199    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.9492   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.0711   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.9993    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    0.0255   -1.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -2.1023   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.7895    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.9670    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.3364   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -0.7311    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.4050    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.1096    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.4959   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.7309   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.5341   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    2.5925   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    1.3156    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    2.1629   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.8016   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.0390   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.3164    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.4404    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.8214   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.6886    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    0.4381    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.3524    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.8860    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -1.6893    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.0094   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.9396   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    0.8906   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 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
  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


  Mrv1652305271900312D          

 15 14  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    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
    6.9020    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
    8.3309    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
    9.7599    3.9849    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
   11.1888    3.9849    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
   12.6177    3.9849    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

> <INCHI_KEY>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.950210472661215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.922876782666666

> <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>
63.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000910
     RDKit          3D
Tridecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.2193   -1.9412    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -0.6337    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.4455    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.5111   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.5608   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.3081    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.0007   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3361    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.7073    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.4750    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.8199    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.9492   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.0711   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.9993    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    0.0255   -1.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -2.1023   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.7895    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.9670    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.3364   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -0.7311    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.4050    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.1096    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.4959   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.7309   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.5341   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    2.5925   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    1.3156    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    2.1629   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.8016   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.0390   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.3164    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.4404    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.8214   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.6886    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    0.4381    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.3524    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.8860    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -1.6893    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.0094   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.9396   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    0.8906   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 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
  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                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   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      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   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      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   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    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0000910
HETATM    1  C1  UNL     1      -4.219  -1.941   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.880  -0.634   0.371  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.800   0.446   0.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.167   0.511  -0.918  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.096   1.561  -0.958  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.999   1.308   0.037  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.339   0.001  -0.213  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.785  -0.336   0.742  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.838   0.707   0.634  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.023   0.475   1.534  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.730  -0.820   1.262  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.273  -0.949  -0.125  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.260   0.071  -0.499  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.657   0.999   0.251  1.00  0.00           O  
HETATM   15  O2  UNL     1       5.809   0.026  -1.773  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.304  -2.102  -1.093  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.778  -2.789   0.480  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.154  -1.967   0.293  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.569  -0.336  -0.459  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.429  -0.731   1.322  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.212   1.405   0.783  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.009   0.110   1.164  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.801  -0.496  -1.184  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.966   0.731  -1.691  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.684   1.534  -2.005  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.534   2.592  -0.827  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.440   1.316   1.052  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.264   2.163  -0.055  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.108  -0.802  -0.212  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.090   0.039  -1.257  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.201  -1.316   0.384  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.370  -0.440   1.768  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.121   0.821  -0.424  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.387   1.689   0.971  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.660   0.438   2.580  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.693   1.352   1.452  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.612  -0.886   1.957  1.00  0.00           H  
HETATM   38  H23 UNL     1       3.110  -1.689   1.484  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.480  -1.009  -0.900  1.00  0.00           H  
HETATM   40  H25 UNL     1       4.798  -1.940  -0.170  1.00  0.00           H  
HETATM   41  H26 UNL     1       5.859   0.891  -2.325  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   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

HMDB0000910
     RDKit          3D
Tridecanoic acid
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.2193   -1.9412    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -0.6337    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.4455    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.5111   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.5608   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.3081    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.0007   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3361    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.7073    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.4750    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.8199    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.9492   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.0711   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.9993    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    0.0255   -1.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -2.1023   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.7895    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.9670    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.3364   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -0.7311    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.4050    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.1096    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.4959   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.7309   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.5341   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    2.5925   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    1.3156    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    2.1629   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.8016   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.0390   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.3164    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.4404    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.8214   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.6886    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    0.4381    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.3524    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.8860    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -1.6893    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.0094   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.9396   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    0.8906   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 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
  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

Synonyms

Value	Source
C13:0	ChEBI
N-TRIDECANOIC ACID	ChEBI
N-Tridecoic acid	ChEBI
Tridecylic acid	ChEBI
N-TRIDECANOate	Generator
N-Tridecoate	Generator
Tridecylate	Generator
Tridecanoate	Generator
(S)-2-Aminotridecanoate	HMDB
(S)-2-Aminotridecanoic acid	HMDB
2S-Amino-tridecanoate	HMDB
2S-Amino-tridecanoic acid	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Mass

214.3443 Da

Monoisotopic Mass

214.19328 Da

IUPAC Name

tridecanoic acid

Traditional Name

tridecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

InChI Key

SZHOJFHSIKHZHA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-28	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Straight chain 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:45919 )
straight-chain saturated fatty acid (CHEBI:45919 )
Straight chain fatty acids (C17076 )
Straight chain fatty acids (LMFA01010013 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.57	ALOGPS
logP	4.92	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	11	ChemAxon
Refractivity	63.28 m³·mol⁻¹	ChemAxon
Polarizability	27.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000910

DrugBank ID

DB02448

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tridecylic acid

METLIN ID

5866

PubChem Compound

12530

PDB ID

Not Available

ChEBI ID

45919

Good Scents ID

rw1292351

References

General References

Kaushik S, Kaushik S, Kumar R, Dar L, Yadav JP: In-vitro and in silico activity of Cyamopsis tetragonoloba (Gaur) L. supercritical extract against the dengue-2 virus. Virusdisease. 2020 Aug 31:1-9. doi: 10.1007/s13337-020-00624-9. [PubMed:32904730 ]
Qi SA, Wu Q, Chen Z, Zhang W, Zhou Y, Mao K, Li J, Li Y, Chen J, Huang Y, Huang Y: High-resolution metabolomic biomarkers for lung cancer diagnosis and prognosis. Sci Rep. 2021 Jun 3;11(1):11805. doi: 10.1038/s41598-021-91276-2. [PubMed:34083687 ]
Pelo SP, Adebo OA, Green E: Chemotaxonomic profiling of fungal endophytes of Solanum mauritianum (alien weed) using gas chromatography high resolution time-of-flight mass spectrometry (GC-HRTOF-MS). Metabolomics. 2021 Apr 20;17(5):43. doi: 10.1007/s11306-021-01790-7. [PubMed:33877446 ]
Elliott JE, Drever MC, Studholme KR, Silverthorn V, Miller AA, Elliott KH, Lee SL, Drouillard KG, Porter E, Idrissi AM, Crossin GT, Hipfner JM: Exposure to persistent organic pollutants is linked to over-wintering latitude in a Pacific seabird, the rhinoceros auklet, Cerorhinca monocerata. Environ Pollut. 2021 Jun 15;279:116928. doi: 10.1016/j.envpol.2021.116928. Epub 2021 Mar 16. [PubMed:33774363 ]
Luo K, Liu X, Nian M, Wang Y, Qiu J, Yu H, Chen X, Zhang J: Environmental exposure to per- and polyfluoroalkyl substances mixture and male reproductive hormones. Environ Int. 2021 Jul;152:106496. doi: 10.1016/j.envint.2021.106496. Epub 2021 Mar 18. [PubMed:33744484 ]
Isaacs MJ, Ramadoss D, Parab AS, Manohar CS: Evaluating the Bacterial Diversity from the Southwest Coast of India Using Fatty Acid Methyl Ester Profiles. Curr Microbiol. 2021 Feb;78(2):649-658. doi: 10.1007/s00284-020-02315-6. Epub 2021 Jan 4. [PubMed:33392676 ]
Hu T, Zhu Q, Hu Y, Kamal GM, Feng Y, Manyande A, Wang J, Xu F: Qualitative and Quantitative Analysis of Regional Cerebral Free Fatty Acids in Rats Using the Stable Isotope Labeling Liquid Chromatography-Mass Spectrometry Method. Molecules. 2020 Nov 6;25(21):5163. doi: 10.3390/molecules25215163. [PubMed:33171987 ]
Jin X, Zhou J, Richey G, Wang M, Hong SMC, Hong SH: Undecanoic Acid, Lauric Acid, and N-Tridecanoic Acid Inhibit Escherichia coli Persistence and Biofilm Formation. J Microbiol Biotechnol. 2021 Jan 28;31(1):130-136. doi: 10.4014/jmb.2008.08027. [PubMed:33046677 ]
Pan G, Ma Y, Suo J, Li W, Zhang Y, Qin S, Jiao Y, Zhang S, Li S, Kong Y, Du Y, Gao S, Wang D: Discovering Biomarkers in Peritoneal Metastasis of Gastric Cancer by Metabolomics. Onco Targets Ther. 2020 Jul 27;13:7199-7211. doi: 10.2147/OTT.S245663. eCollection 2020. [PubMed:32801750 ]
Kotlega D, Zembron-Lacny A, Golab-Janowska M, Nowacki P, Szczuko M: The Association of Free Fatty Acids and Eicosanoids with the Severity of Depressive Symptoms in Stroke Patients. Int J Mol Sci. 2020 Jul 23;21(15):5220. doi: 10.3390/ijms21155220. [PubMed:32717948 ]

Showing NP-Card for n-Tridecanoic acid (NP0331733)

MOL for NP0331733 (n-Tridecanoic acid)

3D MOL for NP0331733 (n-Tridecanoic acid)

3D SDF for NP0331733 (n-Tridecanoic acid)

3D-SDF for NP0331733 (n-Tridecanoic acid)

PDB for NP0331733 (n-Tridecanoic acid)

3D PDB for NP0331733 (n-Tridecanoic acid)

SMILES for NP0331733 (n-Tridecanoic acid)

INCHI for NP0331733 (n-Tridecanoic acid)

Structure for NP0331733 (n-Tridecanoic acid)

3D Structure for NP0331733 (n-Tridecanoic acid)