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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:58 UTC

Update Date

2023-02-21 17:19:47 UTC

HMDB ID

HMDB0030943

Secondary Accession Numbers

HMDB30943

Metabolite Identification

Common Name

6-Undecanone

Description

6-Undecanone, also known as amyl ketone or (C11) ketones, 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. Thus, 6-undecanone is considered to be an oxygenated hydrocarbon. Based on a literature review very few articles have been published on 6-Undecanone.

Structure

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

HMDB0030943
     RDKit          3D
6-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.2892    0.0300   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8839    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.4059   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.9675    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.4355   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5878    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.2920    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.8076    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.1712    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.0127    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.2041   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.0629   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    0.8462    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.5319   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.4055   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.8964    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.9248   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.1634    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.4746   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.0311    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.6890   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    1.4407   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5069    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    1.8311    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.7032   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1944    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1419    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.8001    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.9819    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.5764   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.1895   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    1.0202   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   -0.6023   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3883   -1.9859 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

HMDB0030943
     RDKit          3D
6-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.2892    0.0300   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8839    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.4059   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.9675    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.4355   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5878    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.2920    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.8076    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.1712    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.0127    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.2041   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.0629   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    0.8462    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.5319   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.4055   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.8964    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.9248   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.1634    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.4746   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.0311    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.6890   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    1.4407   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5069    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    1.8311    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.7032   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1944    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1419    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.8001    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.9819    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.5764   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.1895   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    1.0202   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   -0.6023   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3883   -1.9859 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.715   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0030943
HETATM    1  C1  UNL     1       5.289   0.030  -0.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.249  -0.884   0.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.843  -0.406  -0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.582   0.967   0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.196   1.435  -0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.178   0.588   0.577  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.487  -0.292   1.336  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.275   0.808   0.290  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.125  -0.171   1.046  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.603  -0.013   0.815  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.906  -0.204  -0.631  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.389  -0.063  -0.934  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.571   0.846   0.172  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.218  -0.532  -0.754  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.858   0.406  -1.474  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.334  -0.896   1.204  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.324  -1.925  -0.254  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.166  -1.163   0.164  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.757  -0.475  -1.349  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.710   1.031   1.396  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.338   1.689  -0.113  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.059   1.441  -1.179  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.081   2.507   0.229  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.593   1.831   0.573  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.421   0.703  -0.812  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.830  -1.194   0.674  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.879  -0.142   2.121  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.104  -0.800   1.421  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.916   0.982   1.197  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.391   0.576  -1.228  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.577  -1.189  -0.956  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.698   1.020  -0.904  1.00  0.00           H  
HETATM   33  H21 UNL     1      -6.009  -0.602  -0.212  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.524  -0.388  -1.986  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    7    8
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33   34
END

HMDB0030943
     RDKit          3D
6-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.2892    0.0300   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8839    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.4059   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.9675    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.4355   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5878    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.2920    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.8076    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.1712    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.0127    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.2041   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.0629   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    0.8462    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.5319   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.4055   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.8964    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.9248   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.1634    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.4746   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.0311    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.6890   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    1.4407   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5069    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    1.8311    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.7032   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1944    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1419    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.8001    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.9819    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.5764   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.1895   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    1.0202   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   -0.6023   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3883   -1.9859 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(C11) Ketones	HMDB
6-Oxoundecane	HMDB
Amyl ketone	HMDB
Di-N-amyl ketone	HMDB
Diamyl ketone	HMDB
Dipentyl ketone	HMDB
Ketones, C11	HMDB
Pentyl ketone	HMDB
Undecan-6-one	HMDB
Undecanone-(6)	HMDB

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

undecan-6-one

Traditional Name

6-undecanone

CAS Registry Number

927-49-1

SMILES

CCCCCC(=O)CCCCC

InChI Identifier

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

InChI Key

ZPQAKYPOZRXKFA-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

Oxygenated hydrocarbons (LMFA12000062 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030943)
Cell membrane (HMDB: HMDB0030943)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030943)

Source

Endogenous

Endogenous (HMDB: HMDB0030943)

Plant

Plant (HMDB: HMDB0030943)

Exogenous

Food

Food (HMDB: HMDB0030943)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030943)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	14 - 15 °C	Not Available
Boiling Point	228.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.05 mg/mL at 25 °C	Not Available
LogP	4.034 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	4.07	ALOGPS
logP	4.17	ChemAxon
logS	-3.8	ALOGPS
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	53.05 m³·mol⁻¹	ChemAxon
Polarizability	22.47 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.066	31661259
DarkChem	[M-H]-	141.845	31661259
DeepCCS	[M+H]+	147.012	30932474
DeepCCS	[M-H]-	143.963	30932474
DeepCCS	[M-2H]-	181.045	30932474
DeepCCS	[M+Na]+	156.432	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.12 minutes	32390414
Predicted by Siyang on May 30, 2022	19.5272 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2387.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	665.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	247.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	422.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	436.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	852.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	805.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1771.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	534.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1669.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	535.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	579.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Undecanone	CCCCCC(=O)CCCCC	1538.3	Standard polar	33892256
6-Undecanone	CCCCCC(=O)CCCCC	1242.9	Standard non polar	33892256
6-Undecanone	CCCCCC(=O)CCCCC	1252.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Undecanone,1TMS,isomer #1	CCCCC=C(CCCCC)O[Si](C)(C)C	1419.1	Semi standard non polar	33892256
6-Undecanone,1TMS,isomer #1	CCCCC=C(CCCCC)O[Si](C)(C)C	1416.8	Standard non polar	33892256
6-Undecanone,1TBDMS,isomer #1	CCCCC=C(CCCCC)O[Si](C)(C)C(C)(C)C	1641.8	Semi standard non polar	33892256
6-Undecanone,1TBDMS,isomer #1	CCCCC=C(CCCCC)O[Si](C)(C)C(C)(C)C	1584.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 6-Undecanone EI-B (Non-derivatized)	splash10-052f-9000000000-4a5d3bb589e03dc4bf3b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Undecanone EI-B (Non-derivatized)	splash10-05bg-9000000000-22e85b5da08a296e5364	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Undecanone EI-B (Non-derivatized)	splash10-052f-9000000000-4a5d3bb589e03dc4bf3b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Undecanone EI-B (Non-derivatized)	splash10-05bg-9000000000-22e85b5da08a296e5364	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Undecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-7fb6bd53d01495450576	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Undecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 10V, Positive-QTOF	splash10-00di-1900000000-556c049c33fad3d37d56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 20V, Positive-QTOF	splash10-00di-9600000000-39fe217d337f027e4b08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 40V, Positive-QTOF	splash10-052f-9000000000-a9ba3c2e41c2e7ec09cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 10V, Negative-QTOF	splash10-014i-0900000000-d578d3320fb9b0a4f1e2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 20V, Negative-QTOF	splash10-014i-2900000000-18b313f05846b594dc32	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 40V, Negative-QTOF	splash10-08fr-9400000000-5378f38ea3898046afc7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 10V, Positive-QTOF	splash10-0ul1-9400000000-bb8f62f569ddd63cf412	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 20V, Positive-QTOF	splash10-05aj-9100000000-60a5e56d474dea837bbf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 40V, Positive-QTOF	splash10-0006-9000000000-73b034511d40f4791662	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 10V, Negative-QTOF	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 20V, Negative-QTOF	splash10-014i-6900000000-93d3e848c78c3e006d14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Undecanone 40V, Negative-QTOF	splash10-0aov-9100000000-07a2a7141418e7adb8b5	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002919

KNApSAcK ID

C00054020

Chemspider ID

12972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Undecanone

METLIN ID

Not Available

PubChem Compound

13561

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1108661

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-Undecanone (HMDB0030943)

MOL for HMDB0030943 (6-Undecanone)

3D MOL for HMDB0030943 (6-Undecanone)

3D SDF for HMDB0030943 (6-Undecanone)

3D-SDF for HMDB0030943 (6-Undecanone)

PDB for HMDB0030943 (6-Undecanone)

3D PDB for HMDB0030943 (6-Undecanone)

SMILES for HMDB0030943 (6-Undecanone)

INCHI for HMDB0030943 (6-Undecanone)

Structure for HMDB0030943 (6-Undecanone)

3D Structure for HMDB0030943 (6-Undecanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra