NP-MRD: Showing NP-Card for Tridecanoic acid (NP0000739)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-08-19 23:58:24 UTC

NP-MRD ID

NP0000739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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. Tridecanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Tridecanoic acid is a potentially toxic compound.

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>
NP0000739

> <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

638-53-9

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 (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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Angelica dahurica	KNApSAcK Database	22123792
Anser anser	FooDB	FooDB
Arabidopsis thaliana	KNApSAcK Database	22123792
Arnica montana	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Dictamnus albus	LOTUS Database	35616633
Diplotaxis harra	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Erigeron philadelphicus	LOTUS Database	35616633
Festuca rubra	LOTUS Database	35616633
Frullania pycnantha	KNApSAcK Database	22123792
Gallus gallus	FooDB	FooDB
Glycyrrhiza glabra	LOTUS Database	35616633
Inula grandis	LOTUS Database	35616633
Lactuca saligna L.	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Lumbricus terrestris	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mentha spicata	LOTUS Database	35616633
Myristica fragrans	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myrmekioderma rea	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Osmunda japonica	LOTUS Database	35616633
Ovis aries	FooDB	FooDB
Pelargonium endlicherianum	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Pinus sibirica	KNApSAcK Database	22123792
Rhododendron mucronulatum	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Sambucus nigra	KNApSAcK Database	22123792
Serenoa repens	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Trifolium pratense	LOTUS Database	35616633

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

Solid

Experimental Properties

Property	Value	Reference
Melting Point	44.5 °C	Not Available
Boiling Point	236.00 °C. @ 100.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.033 mg/mL	Not Available
LogP	5.282 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
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

Alcorn SM, Orum TV, Steigerwalt AG, Foster JL, Fogleman JC, Brenner DJ: Taxonomy and pathogenicity of Erwinia cacticida sp. nov. Int J Syst Bacteriol. 1991 Apr;41(2):197-212. [PubMed:1854634 ]
Goldschmidt JC Jr, Panos C: Teichoic acids of Streptococcus agalactiae: chemistry, cytotoxicity, and effect on bacterial adherence to human cells in tissue culture. Infect Immun. 1984 Feb;43(2):670-7. [PubMed:6363297 ]

Showing NP-Card for Tridecanoic acid (NP0000739)

MOL for NP0000739 (Tridecanoic acid)

3D MOL for NP0000739 (Tridecanoic acid)

3D SDF for NP0000739 (Tridecanoic acid)

3D-SDF for NP0000739 (Tridecanoic acid)

PDB for NP0000739 (Tridecanoic acid)

3D PDB for NP0000739 (Tridecanoic acid)

SMILES for NP0000739 (Tridecanoic acid)

INCHI for NP0000739 (Tridecanoic acid)

Structure for NP0000739 (Tridecanoic acid)

3D Structure for NP0000739 (Tridecanoic acid)