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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:47:03 UTC

Update Date

2023-02-21 17:24:26 UTC

HMDB ID

HMDB0034856

Secondary Accession Numbers

HMDB34856

Metabolite Identification

Common Name

2-Undecen-1-ol

Description

2-Undecen-1-ol 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, 2-undecen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Undecen-1-ol.

Structure

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

HMDB0034856
     RDKit          3D
2-Undecen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.4164    1.0249    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.4349    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.6018   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.1596   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3126   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.5115   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    0.0101    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.8188   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.3300    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -0.1913   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.6649    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    0.0932    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.4427    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    1.1467    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.5951    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.0403    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -0.8077    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.3003   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.7099   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    1.2552   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.1427   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.3825   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.0659    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.5836   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.2640   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1456    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.0439   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.8969   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.6566   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    0.3869    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.2924   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -1.7144    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.5301    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.0283   -0.5732 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  2  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
  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
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

HMDB0034856
     RDKit          3D
2-Undecen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.4164    1.0249    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.4349    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.6018   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.1596   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3126   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.5115   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    0.0101    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.8188   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.3300    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -0.1913   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.6649    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    0.0932    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.4427    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    1.1467    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.5951    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.0403    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -0.8077    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.3003   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.7099   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    1.2552   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.1427   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.3825   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.0659    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.5836   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.2640   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1456    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.0439   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.8969   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.6566   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    0.3869    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.2924   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -1.7144    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.5301    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.0283   -0.5732 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  2  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
  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
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.339  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.005   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.671  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.336   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.002   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.336  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.671   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.005  -0.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.339   0.384   0.000  0.00  0.00           O+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                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0034856
HETATM    1  C1  UNL     1       4.416   1.025   0.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.196  -0.435   0.660  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.829  -0.602  -0.779  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.587   0.160  -1.109  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.418  -0.313  -0.295  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.194   0.512  -0.729  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.973   0.010   0.113  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.190   0.819  -0.308  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.334   0.330   0.515  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.402  -0.191  -0.071  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.517  -0.665   0.792  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.649   0.093   0.411  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.532   1.443   1.544  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.288   1.147   1.654  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.520   1.595   0.038  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.112  -1.040   0.925  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.379  -0.808   1.296  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.647  -0.300  -1.471  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.681  -1.710  -0.938  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.711   1.255  -0.857  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.365   0.143  -2.209  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.181  -1.383  -0.427  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.639  -0.066   0.785  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.377   1.584  -0.551  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.009   0.264  -1.791  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.750   0.146   1.172  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.157  -1.044  -0.093  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.038   1.897  -0.142  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.412   0.657  -1.382  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.323   0.387   1.595  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.509  -0.292  -1.143  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.777  -1.714   0.536  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.293  -0.530   1.857  1.00  0.00           H  
HETATM   34  H22 UNL     1      -6.739   0.028  -0.573  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   10   30
CONECT   10   11   31
CONECT   11   12   32   33
CONECT   12   34
END

HMDB0034856
     RDKit          3D
2-Undecen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.4164    1.0249    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.4349    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.6018   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.1596   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3126   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.5115   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    0.0101    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.8188   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.3300    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -0.1913   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.6649    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    0.0932    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.4427    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    1.1467    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.5951    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.0403    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -0.8077    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.3003   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.7099   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    1.2552   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.1427   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.3825   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.0659    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.5836   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.2640   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1456    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.0439   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.8969   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.6566   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    0.3869    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.2924   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -1.7144    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.5301    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390    0.0283   -0.5732 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  2  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
  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
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

(2E)-undec-2-en-1-ol

Traditional Name

(2E)-undec-2-en-1-ol

CAS Registry Number

37617-03-1

SMILES

CCCCCCCC\C=C\CO

InChI Identifier

InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+

InChI Key

SKBIQKQBLQHOSU-MDZDMXLPSA-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034856)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034856)

Source

Exogenous

Food

Food (HMDB: HMDB0034856)

Exogenous (HMDB: HMDB0034856)

Endogenous

Animal

Animal (HMDB: HMDB0034856)

Endogenous (HMDB: HMDB0034856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034856)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034856)

Lipid metabolism pathway (HMDB: HMDB0034856)

Cellular process

Cell signaling (HMDB: HMDB0034856)

Biochemical process

Lipid transport (HMDB: HMDB0034856)

Role

Biological role

Energy source (HMDB: HMDB0034856)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034856)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	100.00 to 102.00 °C. @ 2.00 mm Hg	The Good Scents Company Information System
Water Solubility	67.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.410 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.67	ALOGPS
logP	3.71	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	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	55.3 m³·mol⁻¹	ChemAxon
Polarizability	22.99 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]+	143.43	31661259
DarkChem	[M-H]-	142.973	31661259
DeepCCS	[M+H]+	146.907	30932474
DeepCCS	[M-H]-	143.487	30932474
DeepCCS	[M-2H]-	180.93	30932474
DeepCCS	[M+Na]+	156.106	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.9	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.	7.58 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3199 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	31.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2418.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	502.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	325.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	442.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	744.5 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	674.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1616.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	494.6 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	1494.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	605.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	509.3 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Undecen-1-ol	CCCCCCCC\C=C\CO	1995.7	Standard polar	33892256
2-Undecen-1-ol	CCCCCCCC\C=C\CO	1345.0	Standard non polar	33892256
2-Undecen-1-ol	CCCCCCCC\C=C\CO	1358.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Undecen-1-ol,1TMS,isomer #1	CCCCCCCC/C=C/CO[Si](C)(C)C	1484.3	Semi standard non polar	33892256
2-Undecen-1-ol,1TBDMS,isomer #1	CCCCCCCC/C=C/CO[Si](C)(C)C(C)(C)C	1704.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-9100000000-36007415e6bba7c5e1bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9400000000-1f188d625e744e03b00d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecen-1-ol 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 - 2-Undecen-1-ol 10V, Positive-QTOF	splash10-0uk9-0900000000-9f9cfa5374bffe87474c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Positive-QTOF	splash10-0uk9-6900000000-60abd25b5eb71588cfd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Positive-QTOF	splash10-052f-9100000000-112476126a8fd3959d87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-b4d023399be1d8a19d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Negative-QTOF	splash10-014i-1900000000-97716f44e3077dbbc247	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Negative-QTOF	splash10-000f-9600000000-fbe51821fb51d56aff79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 10V, Positive-QTOF	splash10-0a4i-9000000000-0ada25540cc90e9d14ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Positive-QTOF	splash10-0a4l-9000000000-24bccea6088650dc90cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-a2691c6fc4e306e49c83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Negative-QTOF	splash10-014i-0900000000-d0349c3f8fde6eb11790	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Negative-QTOF	splash10-066r-9200000000-880ca9ad794a4a8226c0	2021-09-25	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB013422

KNApSAcK ID

C00056185

Chemspider ID

4517104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365004

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1051511

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-Undecen-1-ol (HMDB0034856)

MOL for HMDB0034856 (2-Undecen-1-ol)

3D MOL for HMDB0034856 (2-Undecen-1-ol)

3D SDF for HMDB0034856 (2-Undecen-1-ol)

3D-SDF for HMDB0034856 (2-Undecen-1-ol)

PDB for HMDB0034856 (2-Undecen-1-ol)

3D PDB for HMDB0034856 (2-Undecen-1-ol)

SMILES for HMDB0034856 (2-Undecen-1-ol)

INCHI for HMDB0034856 (2-Undecen-1-ol)

Structure for HMDB0034856 (2-Undecen-1-ol)

3D Structure for HMDB0034856 (2-Undecen-1-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra