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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:39:58 UTC

Update Date

2023-02-21 17:19:47 UTC

HMDB ID

HMDB0030942

Secondary Accession Numbers

HMDB30942

Metabolite Identification

Common Name

2-Undecanol

Description

(S)-2-Undecanol, also known as 2-hendecanol or 2-hydroxyundecane, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (S)-2-undecanol is considered to be a fatty alcohol lipid molecule (S)-2-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0030942
     RDKit          3D
2-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5249    1.1584   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.4931    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.3665   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.0976   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1868   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.0539    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.2059    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.0989    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.2986    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.6343   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.4133    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.0924   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    0.3667    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    2.0047    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.5388   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2671    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1159    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.2168   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.1376   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.8071    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -1.6744   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4585   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.4732    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6347   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.7804    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.4158    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4687   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.7665   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.7193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -0.9731    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    0.3288    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    1.3522   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.9348    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.4592   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    2.4597    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.4344   -1.3163 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  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
  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
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END

HMDB0030942
     RDKit          3D
2-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5249    1.1584   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.4931    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.3665   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.0976   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1868   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.0539    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.2059    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.0989    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.2986    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.6343   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.4133    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.0924   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    0.3667    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    2.0047    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.5388   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2671    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1159    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.2168   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.1376   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.8071    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -1.6744   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4585   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.4732    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6347   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.7804    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.4158    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4687   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.7665   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.7193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -0.9731    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    0.3288    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    1.3522   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.9348    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.4592   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    2.4597    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.4344   -1.3163 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  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
  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
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.308  -3.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.694  -1.154   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.078  -1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.694  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.308   2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.078   3.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.308   1.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0030942
HETATM    1  C1  UNL     1       5.525   1.158  -0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.220   0.493   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.766  -0.366  -0.694  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.490  -1.098  -0.412  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.334  -0.187  -0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.121  -1.054   0.150  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.099  -0.206   0.464  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.289  -1.099   0.721  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.518  -0.299   1.045  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.907   0.634  -0.076  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.157   1.413   0.304  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.086  -0.092  -1.231  1.00  0.00           O  
HETATM   13  H1  UNL     1       6.285   0.367   0.004  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.769   2.005   0.692  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.385   1.539  -1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.516   1.267   0.748  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.462  -0.116   1.351  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.729   0.217  -1.631  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.558  -1.138  -0.846  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.638  -1.807   0.406  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.228  -1.674  -1.322  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.082   0.458  -0.975  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.504   0.473   0.749  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.111  -1.635  -0.781  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.330  -1.780   0.942  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.862   0.416   1.352  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.267   0.469  -0.419  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.432  -1.766  -0.142  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.045  -1.719   1.608  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.353  -0.973   1.330  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.339   0.329   1.962  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.056   1.352  -0.225  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.643   0.935   1.170  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.865   1.459  -0.544  1.00  0.00           H  
HETATM   35  H23 UNL     1      -4.891   2.460   0.575  1.00  0.00           H  
HETATM   36  H24 UNL     1      -5.019  -0.434  -1.316  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   32
CONECT   11   33   34   35
CONECT   12   36
END

HMDB0030942
     RDKit          3D
2-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5249    1.1584   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.4931    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.3665   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.0976   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1868   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.0539    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.2059    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.0989    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.2986    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.6343   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.4133    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.0924   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    0.3667    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    2.0047    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.5388   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2671    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1159    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.2168   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.1376   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.8071    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -1.6744   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4585   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.4732    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6347   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.7804    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.4158    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4687   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.7665   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.7193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -0.9731    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    0.3288    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    1.3522   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.9348    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.4592   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    2.4597    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.4344   -1.3163 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  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
  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
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hendecanol	ChEBI
2-Hydroxyundecane	ChEBI
Methyl nonyl carbinol	ChEBI
Sec-undecyl alcohol	ChEBI
(+)-2-Undecanol	HMDB
FEMA 3246	HMDB
Methylnonylcarbinol	HMDB
Sec-undecylic alcohol	HMDB
Undecan-2-ol	HMDB
2-Undecanol	ChEBI

Chemical Formula

C₁₁H₂₄O

Average Molecular Weight

172.3077

Monoisotopic Molecular Weight

172.18271539

IUPAC Name

undecan-2-ol

Traditional Name

2-undecanol

CAS Registry Number

1653-30-1

SMILES

CCCCCCCCCC(C)O

InChI Identifier

InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3

InChI Key

XMUJIPOFTAHSOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty alcohol (CHEBI:77930 )

Ontology

Not Available

Exogenous (HMDB: HMDB0030942)

Food

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-11.00 to -9.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	232.00 to 233.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.2 mg/mL at 25 °C	Not Available
LogP	4.249 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.68	ALOGPS
logP	3.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	54.16 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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]+	143.279	31661259
DarkChem	[M-H]-	141.536	31661259
DeepCCS	[M+H]+	150.094	30932474
DeepCCS	[M-H]-	146.803	30932474
DeepCCS	[M-2H]-	183.98	30932474
DeepCCS	[M+Na]+	159.42	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.1	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	151.4	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.	7.53 minutes	32390414
Predicted by Siyang on May 30, 2022	17.6728 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2376.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	563.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	316.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	755.6 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	762.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1561.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	476.9 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	1558.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	585.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	516.5 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Undecanol	CCCCCCCCCC(C)O	1711.4	Standard polar	33892256
2-Undecanol	CCCCCCCCCC(C)O	1321.4	Standard non polar	33892256
2-Undecanol	CCCCCCCCCC(C)O	1312.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Undecanol,1TMS,isomer #1	CCCCCCCCCC(C)O[Si](C)(C)C	1398.3	Semi standard non polar	33892256
2-Undecanol,1TBDMS,isomer #1	CCCCCCCCCC(C)O[Si](C)(C)C(C)(C)C	1606.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Undecanol EI-B (Non-derivatized)	splash10-0002-9000000000-ae2234e36f98258b6c7c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Undecanol EI-B (Non-derivatized)	splash10-0002-9000000000-ae2234e36f98258b6c7c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9200000000-86ee7d192d33e4006703	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecanol GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9610000000-abe5c6e9b3dee93ecaed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-8ce3ce4c1bd3c1549866	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 10V, Positive-QTOF	splash10-0a4i-0900000000-ca5b4b12071a78907671	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 20V, Positive-QTOF	splash10-0a4i-4900000000-e98f1459ffe51a227ece	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 40V, Positive-QTOF	splash10-052f-9200000000-a0d639edafccad4d2726	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 10V, Negative-QTOF	splash10-00di-0900000000-f7896c13b2eb3b932459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 20V, Negative-QTOF	splash10-0fk9-0900000000-7c25b627d7aedfeb0456	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 40V, Negative-QTOF	splash10-0a6r-9700000000-be77535d1860430f08d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 10V, Negative-QTOF	splash10-00di-0900000000-5ba8abcfca58b4289f2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 20V, Negative-QTOF	splash10-00di-0900000000-3dc94f23b7141949d49b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 40V, Negative-QTOF	splash10-0596-9300000000-84427fb0cf8ecd6330bb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 10V, Positive-QTOF	splash10-05fr-9300000000-18c72c98825f5e2f678d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 20V, Positive-QTOF	splash10-0ab9-9000000000-054daddbe809bac0eec2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanol 40V, Positive-QTOF	splash10-0006-9000000000-9b4d586e3ce931e30caf	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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+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

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details

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

FDB012637

KNApSAcK ID

C00055640

Chemspider ID

14700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Undecanol

METLIN ID

Not Available

PubChem Compound

15448

PDB ID

Not Available

ChEBI ID

77930

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035681

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Undecanol (HMDB0030942)

MOL for HMDB0030942 (2-Undecanol)

3D MOL for HMDB0030942 (2-Undecanol)

3D SDF for HMDB0030942 (2-Undecanol)

3D-SDF for HMDB0030942 (2-Undecanol)

PDB for HMDB0030942 (2-Undecanol)

3D PDB for HMDB0030942 (2-Undecanol)

SMILES for HMDB0030942 (2-Undecanol)

INCHI for HMDB0030942 (2-Undecanol)

Structure for HMDB0030942 (2-Undecanol)

3D Structure for HMDB0030942 (2-Undecanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra