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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:33:28 UTC

Update Date

2023-02-21 17:26:26 UTC

HMDB ID

HMDB0038273

Secondary Accession Numbers

HMDB38273

Metabolite Identification

Common Name

2-Hexenyl valerate

Description

2-Hexenyl valerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Hexenyl valerate.

Structure

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

HMDB0038273
     RDKit          3D
2-Hexenyl valerate
 33 32  0  0  0  0  0  0  0  0999 V2000
    6.4518    0.2624   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -0.2854    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.5525   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.0665    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.5305   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.1480    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.3850   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6838    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -1.6696    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0900   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.5137    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.1897    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.6180    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -0.1761   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -0.1267    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    1.3614   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.2752    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.3197   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.5980    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.5484   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.1290    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.4781   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.2045   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -1.1639    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.0211   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    1.1552    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.5835    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.5174    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -0.3550    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    0.1503   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    2.1558    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    1.7120    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    2.1968    0.0348 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0038273
     RDKit          3D
2-Hexenyl valerate
 33 32  0  0  0  0  0  0  0  0999 V2000
    6.4518    0.2624   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -0.2854    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.5525   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.0665    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.5305   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.1480    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.3850   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6838    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -1.6696    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0900   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.5137    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.1897    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.6180    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -0.1761   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -0.1267    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    1.3614   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.2752    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.3197   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.5980    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.5484   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.1290    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.4781   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.2045   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -1.1639    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.0211   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    1.1552    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.5835    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.5174    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -0.3550    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    0.1503   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    2.1558    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    1.7120    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    2.1968    0.0348 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  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      15.853  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.519  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038273
HETATM    1  C1  UNL     1       6.452   0.262  -0.522  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.179  -0.285   0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.969   0.553  -0.362  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.787  -0.067   0.271  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.805  -0.531  -0.461  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.627  -1.148   0.194  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.509  -0.385  -0.190  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.789  -0.684   0.243  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.927  -1.670   1.003  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.989   0.090  -0.139  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.192  -0.514   0.510  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.479   0.190   0.193  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.502   1.618   0.617  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.540  -0.176  -1.554  1.00  0.00           H  
HETATM   15  H2  UNL     1       7.298  -0.127   0.083  1.00  0.00           H  
HETATM   16  H3  UNL     1       6.433   1.361  -0.596  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.188  -0.275   1.178  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.970  -1.320  -0.239  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.061   1.598   0.030  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.875   0.548  -1.468  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.746  -0.129   1.341  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.825  -0.478  -1.536  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.540  -2.205  -0.127  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.756  -1.164   1.298  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.050   0.021  -1.265  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.826   1.155   0.166  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.228  -1.584   0.227  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.986  -0.517   1.620  1.00  0.00           H  
HETATM   29  H16 UNL     1      -6.297  -0.355   0.706  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.619   0.150  -0.901  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.557   2.156   0.549  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.839   1.712   1.691  1.00  0.00           H  
HETATM   33  H20 UNL     1      -6.261   2.197   0.035  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0038273
     RDKit          3D
2-Hexenyl valerate
 33 32  0  0  0  0  0  0  0  0999 V2000
    6.4518    0.2624   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -0.2854    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.5525   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.0665    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.5305   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.1480    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.3850   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6838    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -1.6696    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0900   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.5137    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.1897    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.6180    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -0.1761   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -0.1267    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    1.3614   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.2752    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.3197   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.5980    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.5484   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.1290    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.4781   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.2045   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -1.1639    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.0211   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    1.1552    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.5835    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.5174    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -0.3550    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    0.1503   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    2.1558    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390    1.7120    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    2.1968    0.0348 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexenyl valeric acid	Generator
(2E)-2-Hexenyl pentanoate	HMDB
(e)-2-Hexenyl pentanoate	HMDB
(e)-2-Hexenyl valerate	HMDB
(e)-Hex-2-enyl valerate	HMDB
(Z)-2-Hexenyl pentanoate	HMDB
2-Hexenyl ester(e)-pentanoic acid	HMDB
FEMA 3935	HMDB
Pentanoic acid, (2E)-2-hexen-1-yl ester	HMDB
Pentanoic acid, (2E)-2-hexenyl ester	HMDB
Propyl S-2-(dimethylamino)ethyl propylphosphonofluoridate	HMDB
S-[2-(dimethylamino)Ethyl] O-propyl propylphosphonothioate	HMDB
trans-2-Hexenyl pentanoate	HMDB
trans-2-Hexenyl valerate	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

(2E)-hex-2-en-1-yl pentanoate

Traditional Name

(2E)-hex-2-en-1-yl pentanoate

CAS Registry Number

56922-74-8

SMILES

CCCCC(=O)OC\C=C\CCC

InChI Identifier

InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

InChI Key

WDXAMNXWZLXISB-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038273)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038273)

Source

Endogenous

Endogenous (HMDB: HMDB0038273)

Animal

Animal (HMDB: HMDB0038273)

Exogenous

Food

Food (HMDB: HMDB0038273)

Exogenous (HMDB: HMDB0038273)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038273)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038273)

Lipid metabolism pathway (HMDB: HMDB0038273)

Cellular process

Cell signaling (HMDB: HMDB0038273)

Biochemical process

Lipid transport (HMDB: HMDB0038273)

Role

Biological role

Energy source (HMDB: HMDB0038273)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038273)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038273)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	70.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.97 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.170	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.52	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.28 m³·mol⁻¹	ChemAxon
Polarizability	22.95 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]+	145.922	31661259
DarkChem	[M-H]-	143.412	31661259
DeepCCS	[M+H]+	142.853	30932474
DeepCCS	[M-H]-	139.025	30932474
DeepCCS	[M-2H]-	176.529	30932474
DeepCCS	[M+Na]+	152.091	30932474
AllCCS	[M+H]+	148.2	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	152.1	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.	8.2 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3564 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2576.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	632.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	243.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	430.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	850.9 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	774.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1698.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	579.2 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	1653.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	540.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	595.1 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexenyl valerate	CCCCC(=O)OC\C=C\CCC	1568.6	Standard polar	33892256
2-Hexenyl valerate	CCCCC(=O)OC\C=C\CCC	1251.2	Standard non polar	33892256
2-Hexenyl valerate	CCCCC(=O)OC\C=C\CCC	1330.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Hexenyl valerate EI-B (Non-derivatized)	splash10-052r-9000000000-171a784619598ba93d51	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Hexenyl valerate EI-B (Non-derivatized)	splash10-052r-9000000000-171a784619598ba93d51	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl valerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9100000000-1ac76d0f1f8aa86ad3cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl valerate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl valerate 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-Hexenyl valerate 10V, Positive-QTOF	splash10-000i-9800000000-b2896844f3cec5548db9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Positive-QTOF	splash10-001i-9000000000-3d81c3fa607ccea5dd6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Positive-QTOF	splash10-000f-9000000000-a66597584c1e5273e1a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 10V, Negative-QTOF	splash10-001i-7900000000-66662b9904d749f52ce9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Negative-QTOF	splash10-0f89-9600000000-57d2dfc4b10675810464	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Negative-QTOF	splash10-053u-9000000000-a4bd09419ab29bf18c51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 10V, Positive-QTOF	splash10-001i-9100000000-6f0d23b0bb3e8f492878	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Positive-QTOF	splash10-053r-9000000000-8b8aee363d5e7f10a124	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Positive-QTOF	splash10-0a4i-9000000000-cba152dc24a488bae176	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 10V, Negative-QTOF	splash10-000t-9400000000-cf8d00250dbd23d61e8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Negative-QTOF	splash10-001j-9200000000-201c3d725700a8a4865e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Negative-QTOF	splash10-001i-9000000000-d73a861700a8453ce5db	2021-09-24	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+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

FDB017571

KNApSAcK ID

Not Available

Chemspider ID

4509760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352974

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026891

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-Hexenyl valerate (HMDB0038273)

MOL for HMDB0038273 (2-Hexenyl valerate)

3D MOL for HMDB0038273 (2-Hexenyl valerate)

3D SDF for HMDB0038273 (2-Hexenyl valerate)

3D-SDF for HMDB0038273 (2-Hexenyl valerate)

PDB for HMDB0038273 (2-Hexenyl valerate)

3D PDB for HMDB0038273 (2-Hexenyl valerate)

SMILES for HMDB0038273 (2-Hexenyl valerate)

INCHI for HMDB0038273 (2-Hexenyl valerate)

Structure for HMDB0038273 (2-Hexenyl valerate)

3D Structure for HMDB0038273 (2-Hexenyl valerate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra