MiMeDB: Showing metabocard for 2-Undecanol (MMDBc0047649)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:53 UTC

Update Date

2024-04-30 20:28:25 UTC

Metabolite ID

MMDBc0047649

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

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

Molecular Formula

C₁₁H₂₄O

Average Mass

172.3077

Monoisotopic Mass

172.18271539

IUPAC Name

undecan-2-ol

Traditional Name

2-undecanol

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ae2234e36f98258b6c7c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ae2234e36f98258b6c7c	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9200000000-86ee7d192d33e4006703	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9610000000-abe5c6e9b3dee93ecaed	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-ca5b4b12071a78907671	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-e98f1459ffe51a227ece	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-a0d639edafccad4d2726	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f7896c13b2eb3b932459	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0900000000-7c25b627d7aedfeb0456	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9700000000-be77535d1860430f08d5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-5ba8abcfca58b4289f2a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-3dc94f23b7141949d49b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9300000000-84427fb0cf8ecd6330bb	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9300000000-18c72c98825f5e2f678d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-054daddbe809bac0eec2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9b4d586e3ce931e30caf	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-8ce3ce4c1bd3c1549866	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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

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
Plant			FooDB	31437929
Plant		Allium cepa	FooDB	31437929
Plant		Allium fistulosum	FooDB	31437929
Plant	Rhizome	Zingiber officinale	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143

External Links

HMDB ID

HMDB0030942

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 (MMDBc0047649)

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