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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:27 UTC

Update Date

2023-02-21 17:19:50 UTC

HMDB ID

HMDB0031016

Secondary Accession Numbers

HMDB31016

Metabolite Identification

Common Name

10-Undecen-1-ol

Description

10-Undecen-1-ol, also known as undec-10-enol, 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, 10-undecen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 10-Undecen-1-ol.

Structure

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

HMDB0031016
     RDKit          3D
10-Undecen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.9624   -0.4917    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.1337    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.2332    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -0.7244    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.4397   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.9313    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    1.1465   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    0.1488   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.4988   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3900   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2858    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.1183    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   -0.7567    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.5149   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.1096    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2895    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.1365   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.7382    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.6998    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.6320   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.1742    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.6585   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    1.1136    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.9727   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.1496   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.1798    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.8992   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.5623   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    0.3894   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.4353   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -0.0535   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.7611    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.6639    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -0.9104    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

HMDB0031016
     RDKit          3D
10-Undecen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.9624   -0.4917    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.1337    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.2332    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -0.7244    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.4397   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.9313    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    1.1465   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    0.1488   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.4988   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3900   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2858    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.1183    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   -0.7567    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.5149   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.1096    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2895    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.1365   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.7382    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.6998    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.6320   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.1742    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.6585   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    1.1136    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.9727   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.1496   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.1798    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.8992   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.5623   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    0.3894   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.4353   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -0.0535   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.7611    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.6639    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -0.9104    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   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    HMDB0031016
HETATM    1  C1  UNL     1      -5.962  -0.492   0.513  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.828  -0.134   1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.623   0.233   0.304  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.519  -0.724   0.680  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.239  -0.440  -0.072  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.709   0.931   0.184  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.555   1.147  -0.592  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.650   0.149  -0.212  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.842   0.499  -1.070  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.030  -0.390  -0.833  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.478  -0.286   0.622  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.595  -1.118   0.841  1.00  0.00           O  
HETATM   13  H1  UNL     1      -6.833  -0.757   1.088  1.00  0.00           H  
HETATM   14  H2  UNL     1      -6.004  -0.515  -0.575  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.783  -0.110   2.178  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.367   1.289   0.519  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.837   0.136  -0.773  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.844  -1.738   0.394  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.314  -0.700   1.756  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.300  -0.632  -1.142  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.489  -1.174   0.346  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.451   1.658  -0.206  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.491   1.114   1.257  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.357   0.973  -1.675  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.990   2.150  -0.439  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.870   0.180   0.858  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.342  -0.899  -0.496  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.080   1.562  -0.863  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.516   0.389  -2.138  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.801  -1.435  -1.101  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.888  -0.053  -1.442  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.706   0.761   0.878  1.00  0.00           H  
HETATM   33  H21 UNL     1       3.665  -0.664   1.278  1.00  0.00           H  
HETATM   34  H22 UNL     1       6.229  -0.910   0.101  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   34
END

HMDB0031016
     RDKit          3D
10-Undecen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.9624   -0.4917    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.1337    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.2332    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -0.7244    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.4397   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.9313    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    1.1465   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    0.1488   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.4988   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3900   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2858    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.1183    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   -0.7567    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.5149   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.1096    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2895    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.1365   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.7382    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.6998    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.6320   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.1742    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.6585   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    1.1136    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.9727   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.1496   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.1798    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.8992   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.5623   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    0.3894   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.4353   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -0.0535   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.7611    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.6639    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -0.9104    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 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

Value	Source
1-Undecen-11-ol	ChEBI
10-Undecenol	ChEBI
10-Undecylen-1-ol	ChEBI
11-Hydroxy-1-undecene	ChEBI
Omega-undecenyl alcohol	ChEBI
Omega-undecylenyl alcoho	ChEBI
Undec-10-enol	ChEBI
Undecylenic alcohol	ChEBI
Undecylenyl alcohol	ChEBI
.omega.-undecenyl alcohol	HMDB
10-Undecene-1-ol	HMDB
C-11 Alcohol	HMDB
laquo omegaraquo -Undecenyl alcohol	HMDB
laquo omegaraquo -Undecylenyl alcohol	HMDB
Undecen-1-ol	HMDB

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

undec-10-en-1-ol

Traditional Name

10-undecen-1-ol

CAS Registry Number

112-43-6

SMILES

OCCCCCCCCCC=C

InChI Identifier

InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2

InChI Key

GIEMHYCMBGELGY-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
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: HMDB0031016)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031016)

Source

Endogenous

Endogenous (HMDB: HMDB0031016)

Animal

Animal (HMDB: HMDB0031016)

Exogenous

Food

Food (HMDB: HMDB0031016)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031016)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031016)

Lipid metabolism pathway (HMDB: HMDB0031016)

Cellular process

Cell signaling (HMDB: HMDB0031016)

Biochemical process

Lipid transport (HMDB: HMDB0031016)

Role

Biological role

Energy source (HMDB: HMDB0031016)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031016)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031016)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-2 °C	Not Available
Boiling Point	132.00 to 133.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	44 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	3.997 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	9	ChemAxon
Refractivity	54.39 m³·mol⁻¹	ChemAxon
Polarizability	22.78 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]+	142.768	31661259
DarkChem	[M-H]-	138.707	31661259
DeepCCS	[M+H]+	149.596	30932474
DeepCCS	[M-H]-	147.188	30932474
DeepCCS	[M-2H]-	183.636	30932474
DeepCCS	[M+Na]+	158.93	30932474
AllCCS	[M+H]+	144.6	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Undecen-1-ol	OCCCCCCCCCC=C	1869.5	Standard polar	33892256
10-Undecen-1-ol	OCCCCCCCCCC=C	1346.4	Standard non polar	33892256
10-Undecen-1-ol	OCCCCCCCCCC=C	1365.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Undecen-1-ol,1TMS,isomer #1	C=CCCCCCCCCCO[Si](C)(C)C	1461.7	Semi standard non polar	33892256
10-Undecen-1-ol,1TBDMS,isomer #1	C=CCCCCCCCCCO[Si](C)(C)C(C)(C)C	1690.1	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 - 10-Undecen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-9300000000-b7d3ec33da9caf49f514	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Undecen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9600000000-62d4fa558b9fbac2944f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Undecen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Undecen-1-ol 10V, Positive-QTOF	splash10-05o0-9100000000-cc932f577ce88b8b280e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Undecen-1-ol 20V, Positive-QTOF	splash10-0aou-9000000000-96b91fd7fffc679f6cea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Undecen-1-ol 40V, Positive-QTOF	splash10-054o-9000000000-3431bc2eafebf6a171ea	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 10V, Positive-QTOF	splash10-0uk9-0900000000-f053627f943ba37068e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 20V, Positive-QTOF	splash10-0udi-5900000000-084c6f588d925edb8124	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 40V, Positive-QTOF	splash10-05mo-9100000000-96f71f556e33471b49a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-c591fd0dbfc384c4237c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 20V, Negative-QTOF	splash10-014i-1900000000-9f611fd6ab58a607dffb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 40V, Negative-QTOF	splash10-0f6y-9500000000-3e9fa18801f163cfa186	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 20V, Negative-QTOF	splash10-014i-0900000000-11a40cbce440c9080fb4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 40V, Negative-QTOF	splash10-014i-9400000000-a359e6e4afe920d213fc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 10V, Positive-QTOF	splash10-0a5c-9000000000-50fb6d75fc9596aab25c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 20V, Positive-QTOF	splash10-0a4i-9000000000-36cf6cc4480cdd3c31cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Undecen-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-5e9b383da9d26fd3b579	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]-)	2023-02-03	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

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

FDB003008

KNApSAcK ID

Not Available

Chemspider ID

7893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8185

PDB ID

Not Available

ChEBI ID

131344

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007081

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 10-Undecen-1-ol (HMDB0031016)

MOL for HMDB0031016 (10-Undecen-1-ol)

3D MOL for HMDB0031016 (10-Undecen-1-ol)

3D SDF for HMDB0031016 (10-Undecen-1-ol)

3D-SDF for HMDB0031016 (10-Undecen-1-ol)

PDB for HMDB0031016 (10-Undecen-1-ol)

3D PDB for HMDB0031016 (10-Undecen-1-ol)

SMILES for HMDB0031016 (10-Undecen-1-ol)

INCHI for HMDB0031016 (10-Undecen-1-ol)

Structure for HMDB0031016 (10-Undecen-1-ol)

3D Structure for HMDB0031016 (10-Undecen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra