Np mrd loader

Showing NP-Card for Undecanoic acid (NP0000812)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-10-07 20:41:59 UTC
NP-MRD IDNP0000812
Secondary Accession NumbersNone
Natural Product Identification
Common NameUndecanoic acid
DescriptionUndecanoic acid, also known as N-undecylic acid or N-undecanoate, 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. Undecanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanoic acid is a potentially toxic compound.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000812 (Undecanoic acid)


  Mrv1652309272007482D          

 13 12  0  0  0  0            999 V2000
10024.557510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.274810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.988510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.704210024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.419810024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.133410024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.849110024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.842710024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.127610024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.412810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.983110024.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910025.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  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
 11 13  2  0  0  0  0
M  END
Download

3D MOL for NP0000812 (Undecanoic acid)

HMDB0000947
     RDKit          3D
Undecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.1492   -0.7706    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.0559   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.7478   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.6738   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.8769    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.5296   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.7667   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.0689    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.1274    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.2314   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.0680    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.3375   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.3678    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.7965   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -1.5597    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.2489    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.5519   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.1517   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.9506   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.4045    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3715   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.0154    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.9023    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1477    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.5508   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.1267   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.8384   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4549   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.0984    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.1678    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.1458    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.5976    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.2707   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4531   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.1364    1.8745 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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END
Download

3D SDF for NP0000812 (Undecanoic acid)


  Mrv1652309272007482D          

 13 12  0  0  0  0            999 V2000
10024.557510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.274810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.988510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.704210024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.419810024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.133410024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.849110024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.842710024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.127610024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.412810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.983110024.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910025.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

> <INCHI_KEY>
ZDPHROOEEOARMN-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.726368536377556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.033739452666666

> <ALOGPS_LOGS>
-3.91

> <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>
54.078599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0000812 (Undecanoic acid)

HMDB0000947
     RDKit          3D
Undecanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.1492   -0.7706    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.0559   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.7478   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.6738   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.8769    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.5296   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.7667   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.0689    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.1274    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.2314   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -0.0680    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.3375   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.3678    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.7965   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -1.5597    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.2489    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.5519   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.1517   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.9506   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.4045    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.3715   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.0154    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.9023    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1477    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.5508   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.1267   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.8384   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.4549   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.0984    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.1678    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.1458    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.5976    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.2707   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4531   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    1.1364    1.8745 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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END
Download

PDB for NP0000812 (Undecanoic acid)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8712.5078712.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8713.8468712.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8715.1798712.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8716.5148712.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8717.8508712.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8719.1828712.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8720.5188712.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8711.1738712.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8709.8388712.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8708.5048712.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8707.1698712.790   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8705.8358712.022   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8707.1698714.331   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for NP0000812 (Undecanoic acid)

COMPND    HMDB0000947
HETATM    1  C1  UNL     1       5.149  -0.771   0.285  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.196  -1.056  -0.834  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.756  -0.748  -0.482  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.525   0.674  -0.122  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.082   0.877   0.241  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.201   0.530  -0.920  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.272   0.767  -0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.725  -0.069   0.573  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.165   0.127   0.947  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.050  -0.231  -0.199  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.490  -0.068   0.132  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.333  -0.338  -0.748  1.00  0.00           O  
HETATM   13  O2  UNL     1      -5.923   0.368   1.366  1.00  0.00           O  
HETATM   14  H1  UNL     1       6.179  -0.796  -0.145  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.137  -1.560   1.068  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.031   0.249   0.710  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.480  -0.552  -1.761  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.242  -2.152  -1.036  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.200  -0.951  -1.448  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.334  -1.404   0.274  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.712   1.372  -0.995  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.119   1.015   0.754  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.876   1.902   0.612  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.897   0.148   1.088  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.312  -0.551  -1.220  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.465   1.127  -1.811  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.476   1.838  -0.446  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.883   0.455  -1.490  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.071   0.098   1.461  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.610  -1.168   0.353  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.366   1.146   1.349  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.368  -0.598   1.781  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.835  -1.271  -0.491  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.823   0.453  -1.069  1.00  0.00           H  
HETATM   35  H22 UNL     1      -5.504   1.136   1.875  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   12   13
CONECT   13   35
END
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SMILES for NP0000812 (Undecanoic acid)

CCCCCCCCCCC(O)=O
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INCHI for NP0000812 (Undecanoic acid)

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
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Synonyms
ValueSource
1-Decanecarboxylic acidChEBI
CH3-[CH2]9-COOHChEBI
Hendecanoic acidChEBI
N-Undecanoic acidChEBI
N-Undecoic acidChEBI
N-Undecylic acidChEBI
UDAChEBI
Undecoic acidChEBI
Undecylic acidChEBI
UndekansaeureChEBI
1-DecanecarboxylateGenerator
HendecanoateGenerator
N-UndecanoateGenerator
N-UndecoateGenerator
N-UndecylateGenerator
UndecoateGenerator
UndecylateGenerator
UndecanoateGenerator
1N-Undecoic acidHMDB
FA(11:0)HMDB
Undecanoic acidMeSH
Chemical FormulaC11H22O2
Average Mass186.2912 Da
Monoisotopic Mass186.16198 Da
IUPAC Nameundecanoic acid
Traditional Nameundecanoic acid
CAS Registry Number112-37-8
SMILES
CCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
InChI KeyZDPHROOEEOARMN-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Arabidopsis thalianaKNApSAcK Database
Arnica montanaLOTUS Database
Bellis perennisLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
Citrus reticulataFooDB
Cocos nuciferaFooDB
ColumbaFooDB
ColumbidaeFooDB
Croton sarcopetalusLOTUS Database
Dictamnus albusLOTUS Database
Diplotaxis harraLOTUS Database
Dromaius novaehollandiaeFooDB
Elaeagnus angustifoliaLOTUS Database
Equus caballusFooDB
Erigeron philadelphicusLOTUS Database
Eryngium foetidumLOTUS Database
Gallus gallusFooDB
Glycyrrhiza glabraLOTUS Database
Gossypium hirsutumLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Lumbricus terrestrisLOTUS Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Oryza sativaFooDB
Osmunda japonicaLOTUS Database
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Pinus sibiricaKNApSAcK Database
Salvia fruticosaLOTUS Database
Serenoa repensLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Wolfiporia cocos-
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point28.6 °CNot Available
Boiling Point228.00 °C. @ 160.00 mm HgThe Good Scents Company Information System
Water Solubility0.052 mg/mLNot Available
LogP4.42Sangster, J. (1993). LOGKOW- a Databank of Evaluated Octanol-Water Partition Coefficients. Sangster Research Laboratories, Montreal.
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP4.49ALOGPS
logP4.03ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.08 m³·mol⁻¹ChemAxon
Polarizability23.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000947
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000700
KNApSAcK IDC00007421
Chemspider ID7888
KEGG Compound IDC17715
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecylic_acid
METLIN ID5894
PubChem Compound8180
PDB IDNot Available
ChEBI ID32368
Good Scents IDrw1008061
References
General References
  1. Avrahami D, Shai Y: Conjugation of a magainin analogue with lipophilic acids controls hydrophobicity, solution assembly, and cell selectivity. Biochemistry. 2002 Feb 19;41(7):2254-63. [PubMed:11841217 ]
  2. Avrahami D, Shai Y: Bestowing antifungal and antibacterial activities by lipophilic acid conjugation to D,L-amino acid-containing antimicrobial peptides: a plausible mode of action. Biochemistry. 2003 Dec 23;42(50):14946-56. [PubMed:14674771 ]
  3. Mingrone G, Greco AV, Capristo E, Benedetti G, Castagneto M, Gasbarrini G: An improved GLC method for a rapid, simultaneous analysis of both medium chain fatty acids and medium chain triglycerides in plasma. Clin Chim Acta. 1995 Sep 15;240(2):195-207. [PubMed:8548929 ]
  4. Kinkaid AR, Wilton DC: A continuous fluorescence displacement assay for phospholipase A2 using albumin and medium chain phospholipid substrates. Anal Biochem. 1993 Jul;212(1):65-70. [PubMed:8368517 ]
  5. Hamfler HW, Nissen HP, Heinze I, Kreysel HW, Schirren C: [Free fatty acid composition of human semen in different clinical diagnoses]. Andrologia. 1978 Nov-Dec;10(6):498-50. [PubMed:736283 ]
  6. Mosley EE, Wright AL, McGuire MK, McGuire MA: trans Fatty acids in milk produced by women in the United States. Am J Clin Nutr. 2005 Dec;82(6):1292-7. [PubMed:16332663 ]
  7. Hornung B, Amtmann E, Sauer G: Medium chain length fatty acids stimulate triacylglycerol synthesis in tissue culture cells. Biochem Pharmacol. 1992 Jan 22;43(2):175-81. [PubMed:1739406 ]
  8. Dutta-Roy AK, Demarco AC, Raha SK, Shay J, Garvey M, Horrobin DF: Effects of linoleic and gamma-linolenic acids (efamol evening primrose oil) on fatty acid-binding proteins of rat liver. Mol Cell Biochem. 1990 Oct 15-Nov 8;98(1-2):177-82. [PubMed:2176271 ]
  9. (). Clinical Guide to Laboratory Tests, 2nd Ed. Norbert W. Tietz 1990. .