MiMeDB: Showing metabocard for 2-Undecanone (MMDBc0033562)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:53:41 UTC

Update Date

2024-04-30 20:12:47 UTC

Metabolite ID

MMDBc0033562

Metabolite Identification

Common Name

2-Undecanone

Description

2-Undecanone is found in cloves. 2-Undecanone is found in palm kernel oil and soya bean oil. 2-Undecanone is an important constituent of rue oil (Ruta graveolens) and found in many other essential oils. Also found in black currant buds, raspberry, black berry peach and other fruits. 2-Undecanone is used in flavourings 2-Undecanone is a ketone, also known as methyl nonyl ketone (MNK). It is soluble in ethanol, benzene, chloroform, and acetone, but its large carbon chain renders it insoluble in water. Like most methyl ketones, 2-undecanone undergoes a haloform reaction when in the presence of a base. For example, the reaction between 2-undecanone and sodium hypochlorite yields sodium decanoate, chloroform, and sodium hydroxide. 2-Undecanone, also known as methyl nonyl ketone and IBI-246, is an oily organic liquid manufactured synthetically, but which can also be extracted from oil of rue. It is found naturally in bananas, cloves, ginger, guava, strawberries, and wild-grown tomatoes. 2-Undecanone is used in the perfumery and flavoring industries, but because of its strong odor it is primarily used as an insect repellent or animal repellent. Typically, 1 2% concentrations of 2-undecanone are found in dog and cat repellents in the form of a liquid, aerosol spray, or gel.

Structure

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

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 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
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 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
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: UOC                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -5.816   0.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.483  -0.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.149   0.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.815  -0.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.481   0.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.853  -0.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.186   0.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.520  -0.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.854   0.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.188  -0.329   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.522   0.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.188  -1.869   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0033713
HETATM    1  C1  UNL     1      -3.924   1.927   0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.315   0.511   0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.336  -0.193  -0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.004  -0.226   0.332  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.959  -0.913  -0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.368  -0.929   0.213  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.438  -1.621  -0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.762  -1.649   0.071  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.360  -0.327   0.396  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.614   0.551  -0.746  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.198   1.907  -0.594  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.345   0.180  -1.871  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.759   2.362   1.475  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.810   2.553  -0.040  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.032   1.962   1.513  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.383  -0.025   1.534  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.354   0.495   0.144  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.740  -1.208  -0.538  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.272   0.374  -1.288  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.112  -0.742   1.299  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.680   0.843   0.473  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.883  -0.542  -1.516  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.281  -1.993  -0.576  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.699   0.121   0.346  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.315  -1.440   1.180  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.520  -1.240  -1.635  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.098  -2.697  -0.676  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.442  -2.279  -0.555  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.656  -2.213   1.028  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.727   0.172   1.171  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.330  -0.539   0.934  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.155   2.022  -1.143  1.00  0.00           H  
HETATM   33  H21 UNL     1       3.515   2.682  -1.008  1.00  0.00           H  
HETATM   34  H22 UNL     1       4.301   2.116   0.488  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   12
CONECT   11   32   33   34
END

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 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
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END

Synonyms

Value	Source
2-Hendecanone	ChEBI
Methyl nonyl ketone	ChEBI
Rue ketone	ChEBI
Undecan-2-one	Kegg
BioUD	MeSH
2-Oxoundecane	HMDB
Enodyl	HMDB
FEMA 3093	HMDB
Ketone, methyl nonyl	HMDB
Luparone	HMDB
Methyl N-nonyl ketone	HMDB
Methyl-N-nonylketone	HMDB
Methylnonylketone	HMDB
MGK Dog AMP MNK	HMDB
Nonyl methyl ketone	HMDB
Undecanone	HMDB
Undecanone-(2)	HMDB
2-Undecanone	ChEBI

Molecular Formula

C₁₁H₂₂O

Average Mass

170.2918

Monoisotopic Mass

170.167065326

IUPAC Name

undecan-2-one

Traditional Name

undecan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

InChI Key

KYWIYKKSMDLRDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:17700 )
dialkyl ketone (CHEBI:17700 )
Oxygenated hydrocarbons (C01875 )
Oxygenated hydrocarbons (LMFA12000002 )
a small molecule (2-UNDECANONE )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.03 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b50ecd5a4e139569f95	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b50ecd5a4e139569f95	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-52e32fb9de1c96bff48b	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-00di-1900000000-89906bfdb8fd15dc3e5c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00di-4900000000-6cfac7427fb901f03031	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00dj-9700000000-930ae54f023a5d43c2de	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-007k-9400000000-36183b22a3eed18d676e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00l2-9100000000-682f78089ca57bf67bb9	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-067j-9000000000-0d844bdca90f6040bcd2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-066r-9000000000-2420c6c12132e66e4f55	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0aor-9000000000-a88e63ec19747439bb4f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-0aor-9000000000-c6580cc292258ef555cc	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0002-9100000000-6513e75c4f7025c63fa1	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0a4i-9000000000-6069b457c0c038edb8df	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0aor-9000000000-f9fafeb5ba834b1e6710	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-014i-9000000000-8470bd80251b1364df74	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-8fcf8019b6b437d7957c	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-5900000000-c6f21e9a0d45a2555d70	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-3a81d8fd09c96d9c283e	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-8eaba4a1b4a022676078	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-4bd3f9e6cbf9a7cee068	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-ec90bdc81ba971e09058	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aw9-9100000000-8b0a41317dc17902cd07	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-05525b2199b1f5c37c4a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-158a95c23b467002f89b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-9bafc5b07fd79d7c7131	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e98fa3a724a5700aeeea	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-3a214702b6cbf60221e0	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant		Zingiber officinale	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Fruit	Piper nigrum	FooDB	31437929
Plant	Fruit	Capsicum annuum var. annuum	FooDB	31437929
Plant	Fruit	Syzygium aromaticum	FooDB	31437929
Plant	Plant	Origanum vulgare	FooDB	31437929
Plant	Rhizome	Zingiber officinale	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Silk stigma style	Crocus sativus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified	0	11059.448	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected and Quantified	0	841.693	nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	20809147
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	26806034

External Links

HMDB ID

HMDB0033713

DrugBank ID

DB08688

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

2-Undecanone

METLIN ID

Not Available

PubChem Compound

8163

PDB ID

Not Available

ChEBI ID

17700

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 2-Undecanone (MMDBc0033562)

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