Np mrd loader

Showing NP-Card for n-Undecanoic acid (NP0331735)

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Record Information
Version2.0
Created at2023-07-29 00:06:20 UTC
Updated at2024-09-03 04:16:41 UTC
NP-MRD IDNP0331735
Natural Product DOIhttps://doi.org/10.57994/0765
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-Undecanoic 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 exists in all eukaryotes, ranging from yeast to plants to humans. Undecanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. n-Undecanoic acid was first documented in 2021 (PMID: 34466104). Based on a literature review a small amount of articles have been published on Undecanoic acid (PMID: 34440531) (PMID: 33965456) (PMID: 33835367) (PMID: 33808938).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0331735 (n-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 NP0331735 (n-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 NP0331735 (n-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>
NP0331735

> <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 NP0331735 (n-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 NP0331735 (n-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 NP0331735 (n-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 NP0331735 (n-Undecanoic acid)

CCCCCCCCCCC(O)=O
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INCHI for NP0331735 (n-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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View in JSmol
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 NumberNot Available
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, CDCl3, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-07-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-07-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)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
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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. Farag SM, Essa EE, Alharbi SA, Alfarraj S, Abu El-Hassan GMM: Agro-waste derived compounds (flax and black seed peels): Toxicological effect against the West Nile virus vector, Culex pipiens L. with special reference to GC-MS analysis. Saudi J Biol Sci. 2021 Sep;28(9):5261-5267. doi: 10.1016/j.sjbs.2021.05.038. Epub 2021 May 24. [PubMed:34466104 ]
  2. Lulamba TE, Green E, Serepa-Dlamini MH: Photorhabdus sp. ETL Antimicrobial Properties and Characterization of Its Secondary Metabolites by Gas Chromatography-Mass Spectrometry. Life (Basel). 2021 Aug 4;11(8):787. doi: 10.3390/life11080787. [PubMed:34440531 ]
  3. Ediriweera MK, To NB, Lim Y, Cho SK: Odd-chain fatty acids as novel histone deacetylase 6 (HDAC6) inhibitors. Biochimie. 2021 Jul;186:147-156. doi: 10.1016/j.biochi.2021.04.011. Epub 2021 May 11. [PubMed:33965456 ]
  4. Rossi A, Martins MP, Bitencourt TA, Peres NTA, Rocha CHL, Rocha FMG, Neves-da-Rocha J, Lopes MER, Sanches PR, Bortolossi JC, Martinez-Rossi NM: Reassessing the Use of Undecanoic Acid as a Therapeutic Strategy for Treating Fungal Infections. Mycopathologia. 2021 Jun;186(3):327-340. doi: 10.1007/s11046-021-00550-4. Epub 2021 Apr 9. [PubMed:33835367 ]
  5. Aurelio D, Miksatko J, Veverka M, Michlova M, Kalbac M, Vejpravova J: Thermal Traits of MNPs under High-Frequency Magnetic Fields: Disentangling the Effect of Size and Coating. Nanomaterials (Basel). 2021 Mar 19;11(3):797. doi: 10.3390/nano11030797. [PubMed:33808938 ]