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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:46 UTC

Update Date

2023-02-21 17:19:53 UTC

HMDB ID

HMDB0031065

Secondary Accession Numbers

HMDB31065

Metabolite Identification

Common Name

(±)-(E)-3-Methyl-4-decen-1-ol

Description

(±)-(E)-3-Methyl-4-decen-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, (±)-(e)-3-methyl-4-decen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-(E)-3-Methyl-4-decen-1-ol.

Structure

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

HMDB0031065
     RDKit          3D
(±)-(E)-3-Methyl-4-decen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.1460    0.2498    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.0676    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.0529   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.3482   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.6799   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.3581   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    0.0861   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.2342   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.6740   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.7269   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.7769    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.4605    1.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    0.8113    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -0.7157    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.8215   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -1.0644    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.6866    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.8547   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.9028   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.2191   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.3517   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.7589    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.6803   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    0.3377   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.1200    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.1531   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.9012   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.9568    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.3389   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    1.7240   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    0.3978   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.4606    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.2240    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.4100    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 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

HMDB0031065
     RDKit          3D
(±)-(E)-3-Methyl-4-decen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.1460    0.2498    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.0676    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.0529   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.3482   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.6799   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.3581   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    0.0861   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.2342   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.6740   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.7269   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.7769    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.4605    1.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    0.8113    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -0.7157    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.8215   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -1.0644    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.6866    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.8547   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.9028   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.2191   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.3517   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.7589    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.6803   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    0.3377   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.1200    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.1531   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.9012   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.9568    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.3389   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    1.7240   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    0.3978   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.4606    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.2240    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.4100    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.312   5.954   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    2    8    9                                                  
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0031065
HETATM    1  C1  UNL     1       5.146   0.250   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.664  -0.068   0.573  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.467  -0.053  -0.918  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.055  -0.348  -1.334  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.078   0.680  -0.757  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.293   0.358  -1.186  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.294   0.086  -0.339  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.663  -0.234  -0.797  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.007  -1.674  -0.479  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.695   0.727  -0.287  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.778   0.777   1.210  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.104  -0.461   1.757  1.00  0.00           O  
HETATM   13  H1  UNL     1       5.274   0.811   1.748  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.717  -0.716   0.847  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.549   0.822  -0.048  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.491  -1.064   1.023  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.072   0.687   1.093  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.107  -0.855  -1.340  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.829   0.903  -1.300  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.004  -0.219  -2.436  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.754  -1.352  -1.033  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.176   0.759   0.345  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.346   1.680  -1.183  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.516   0.338  -2.237  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.015   0.120   0.723  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.660  -0.153  -1.907  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.053  -1.901  -0.668  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.767  -1.957   0.556  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.386  -2.339  -1.133  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.475   1.724  -0.673  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.679   0.398  -0.667  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.622   1.461   1.466  1.00  0.00           H  
HETATM   33  H21 UNL     1      -2.869   1.224   1.677  1.00  0.00           H  
HETATM   34  H22 UNL     1      -4.854  -0.410   2.390  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9   10   26
CONECT    9   27   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   34
END

HMDB0031065
     RDKit          3D
(±)-(E)-3-Methyl-4-decen-1-ol
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.1460    0.2498    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.0676    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.0529   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.3482   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.6799   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.3581   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    0.0861   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.2342   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.6740   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.7269   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.7769    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.4605    1.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    0.8113    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -0.7157    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.8215   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -1.0644    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.6866    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.8547   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.9028   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.2191   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.3517   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.7589    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.6803   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    0.3377   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.1200    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.1531   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.9012   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.9568    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.3389   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    1.7240   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    0.3978   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.4606    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.2240    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.4100    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 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

Not Available

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

(4E)-3-methyldec-4-en-1-ol

Traditional Name

(4E)-3-methyldec-4-en-1-ol

CAS Registry Number

24404-71-5

SMILES

CCCCC\C=C\C(C)CCO

InChI Identifier

InChI=1S/C11H22O/c1-3-4-5-6-7-8-11(2)9-10-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+

InChI Key

JDCKKTBNCHNHRR-BQYQJAHWSA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031065)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031065)

Source

Endogenous

Endogenous (HMDB: HMDB0031065)

Plant

Plant (HMDB: HMDB0031065)

Animal

Animal (HMDB: HMDB0031065)

Exogenous

Food

Food (HMDB: HMDB0031065)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031065)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031065)

Lipid metabolism pathway (HMDB: HMDB0031065)

Cellular process

Cell signaling (HMDB: HMDB0031065)

Biochemical process

Lipid transport (HMDB: HMDB0031065)

Role

Biological role

Energy source (HMDB: HMDB0031065)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031065)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	77.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.27	ALOGPS
logP	3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.21	ChemAxon
pKa (Strongest Basic)	-1.8	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	7	ChemAxon
Refractivity	55.41 m³·mol⁻¹	ChemAxon
Polarizability	22.43 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]+	144.942	31661259
DarkChem	[M-H]-	142.663	31661259
DeepCCS	[M+H]+	146.931	30932474
DeepCCS	[M-H]-	143.04	30932474
DeepCCS	[M-2H]-	180.666	30932474
DeepCCS	[M+Na]+	156.3	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	141.1	32859911
AllCCS	[M+NH4]+	148.6	32859911
AllCCS	[M+Na]+	149.7	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-(E)-3-Methyl-4-decen-1-ol	CCCCC\C=C\C(C)CCO	1834.8	Standard polar	33892256
(??)-(E)-3-Methyl-4-decen-1-ol	CCCCC\C=C\C(C)CCO	1278.3	Standard non polar	33892256
(??)-(E)-3-Methyl-4-decen-1-ol	CCCCC\C=C\C(C)CCO	1311.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-(E)-3-Methyl-4-decen-1-ol,1TMS,isomer #1	CCCCC/C=C/C(C)CCO[Si](C)(C)C	1378.3	Semi standard non polar	33892256
(??)-(E)-3-Methyl-4-decen-1-ol,1TBDMS,isomer #1	CCCCC/C=C/C(C)CCO[Si](C)(C)C(C)(C)C	1593.8	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 - (±)-(E)-3-Methyl-4-decen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9600000000-d9c970fa592ae806acf8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-05di-9720000000-e7c50cc7224ff39c0096	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-(E)-3-Methyl-4-decen-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 - (±)-(E)-3-Methyl-4-decen-1-ol 10V, Positive-QTOF	splash10-0uk9-1900000000-07c298cffc4e9bba28e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 20V, Positive-QTOF	splash10-0uk9-9700000000-600500ab2907884a128a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 40V, Positive-QTOF	splash10-05nf-9000000000-b7b40774aa46d2ca8801	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-871bb645304b42379515	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 20V, Negative-QTOF	splash10-00kr-0900000000-645614539ceca197ec80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 40V, Negative-QTOF	splash10-0fer-9600000000-70266f30412d36fd42cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 20V, Negative-QTOF	splash10-014i-0900000000-d0d5349a54c82273707f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 40V, Negative-QTOF	splash10-014l-9400000000-584140d40f61cdf59720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 10V, Positive-QTOF	splash10-053r-9100000000-f1553735d9c80a22e050	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 20V, Positive-QTOF	splash10-0aou-9000000000-76ace0f13b52c89e3b4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-(E)-3-Methyl-4-decen-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-c63be3a1baca79908979	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

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

FDB003067

KNApSAcK ID

Not Available

Chemspider ID

4933974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1082561

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 (±)-(E)-3-Methyl-4-decen-1-ol (HMDB0031065)

MOL for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

3D MOL for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

3D SDF for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

3D-SDF for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

PDB for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

3D PDB for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

SMILES for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

INCHI for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

Structure for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

3D Structure for HMDB0031065 ((±)-(E)-3-Methyl-4-decen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra