Hmdb loader

Showing metabocard for Undecanoic acid (HMDB0000947)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (7) Show 7 proteinsXML
enzymes (7) Show 7 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:19 UTC
HMDB IDHMDB0000947
Secondary Accession Numbers
  • HMDB00947
Metabolite 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
Data?1676999719
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000947 (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 HMDB0000947 (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 HMDB0000947 (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>
HMDB0000947

> <DATABASE_NAME>
hmdb

> <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 HMDB0000947 (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
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PDB for HMDB0000947 (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
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3D PDB for HMDB0000947 (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 HMDB0000947 (Undecanoic acid)

CCCCCCCCCCC(O)=O
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INCHI for HMDB0000947 (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 JSmolView Stereo Labels
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 Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
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
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.052 mg/mLNot Available
LogP4.42SANGSTER (1993)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg148.8730932474
[M-H]-Not Available148.87http://allccs.zhulab.cn/database/detail?ID=AllCCS00000230
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.14131661259
DarkChem[M-H]-144.81231661259
AllCCS[M+H]+148.18732859911
AllCCS[M-H]-149.56632859911
DeepCCS[M+H]+147.57630932474
DeepCCS[M-H]-143.9930932474
DeepCCS[M-2H]-180.99730932474
DeepCCS[M+Na]+156.38730932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-149.632859911
AllCCS[M+Na-2H]-151.032859911
AllCCS[M+HCOO]-152.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Undecanoic acidCCCCCCCCCCC(O)=O2350.0Standard polar33892256
Undecanoic acidCCCCCCCCCCC(O)=O1448.6Standard non polar33892256
Undecanoic acidCCCCCCCCCCC(O)=O1482.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Undecanoic acid,1TMS,isomer #1CCCCCCCCCCC(=O)O[Si](C)(C)C1552.6Semi standard non polar33892256
Undecanoic acid,1TBDMS,isomer #1CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C1779.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Undecanoic acid GC-MS (1 TMS)splash10-0159-2910000000-722a87fa01fa27b58b072014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecanoic acid EI-B (Non-derivatized)splash10-0706-9000000000-d7f6a00a2bcfd58539f52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecanoic acid GC-MS (Non-derivatized)splash10-0159-2910000000-722a87fa01fa27b58b072017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-9400000000-c452aa611294afd4b2272016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00du-9310000000-90668bb3fcf413ecc7672017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-074l-9100000000-e152e90785434b58612c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-000i-0900000000-4e46062530f2b87127f22012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-001i-2900000000-1bd11599567676fd18b82012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0019-3900000000-3ed16e9aae084b8128f72012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0706-9000000000-f0f2855ce0a7d3e0e44c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-000i-0900000000-70bc980554bccc2d565f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-000i-0900000000-1923c2ee9004b1a4f2172012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-000i-0900000000-818107787c04dbc613be2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-01t9-9000000000-da3c8186be5724d142622012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-052f-9000000000-4a1e2f342d24eb6ec79e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid ESI-TOF 10V, Negative-QTOFsplash10-03di-0090000000-2dadd8baad50427686a72017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid ESI-TOF 20V, Negative-QTOFsplash10-03di-0090000000-2dadd8baad50427686a72017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid ESI-TOF , Negative-QTOFsplash10-000i-0900000000-d09512035285f332d56c2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid ESI-TOF 10V, Negative-QTOFsplash10-000i-0900000000-fca225c5971e85f0f1212017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid ESI-TOF 20V, Negative-QTOFsplash10-000i-0900000000-0fabd46bd1eaa73e5af02017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid ESI-TOF , Negative-QTOFsplash10-000i-0900000000-d09512035285f332d56c2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-0900000000-70bc980554bccc2d565f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-0900000000-1923c2ee9004b1a4f2172017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-0900000000-f871962b32a5d16913f82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Undecanoic acid LC-ESI-QQ , negative-QTOFsplash10-01t9-9000000000-f75b1abf45a6ce1d1e162017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanoic acid 10V, Positive-QTOFsplash10-00kr-0900000000-5e1b204d52a76537f6dd2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanoic acid 20V, Positive-QTOFsplash10-000f-4900000000-4156178f661bac3b87852016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-8f8e8441132607db272a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-36794ad067903d2b66242016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanoic acid 20V, Negative-QTOFsplash10-000l-1900000000-157dc43c0ad4ff0f55092016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanoic acid 40V, Negative-QTOFsplash10-0a4l-9300000000-95af6ebcd3a0e83715bd2016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDM03117
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceSchreyer, Gerd; Schwarze, Werner; Weigert, Wolfgang. Carboxylic acids by oxidation of vicinal diols. Ger. Offen. (1972), 10 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
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. .

Enzymes

Enzyme Details
1. Acyl-coenzyme A synthetase ACSM1, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro). Functions as GTP-dependent lipoate-activating enzyme that generates the substrate for lipoyltransferase (By similarity).
Gene Name:
ACSM1
Uniprot ID:
Q08AH1
Molecular weight:
65272.74
Enzyme Details
2. Acyl-coenzyme A synthetase ACSM6, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ACSM6
Uniprot ID:
Q6P461
Molecular weight:
53584.545
Enzyme Details
3. Acyl-coenzyme A synthetase ACSM2A, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM2A
Uniprot ID:
Q08AH3
Molecular weight:
64223.7
Enzyme Details
4. Acyl-coenzyme A synthetase ACSM2B, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro).
Gene Name:
ACSM2B
Uniprot ID:
Q68CK6
Molecular weight:
64270.78
Enzyme Details
5. Acyl-coenzyme A synthetase ACSM3, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM3
Uniprot ID:
Q53FZ2
Molecular weight:
66152.235
Enzyme Details
6. Acyl-coenzyme A synthetase ACSM5, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM5
Uniprot ID:
Q6NUN0
Molecular weight:
64759.55
Enzyme Details
7. Acyl-coenzyme A synthetase ACSM4, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM4
Uniprot ID:
P0C7M7
Molecular weight:
65702.225