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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:30 UTC

Update Date

2023-02-21 17:19:43 UTC

HMDB ID

HMDB0030867

Secondary Accession Numbers

HMDB30867

Metabolite Identification

Common Name

Dihydro-5-(2-octenyl)-2(3H)-furanone

Description

Dihydro-5-(2-octenyl)-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dihydro-5-(2-octenyl)-2(3H)-furanone is a fatty, fruity, and soap tasting compound. Dihydro-5-(2-octenyl)-2(3H)-furanone has been detected, but not quantified in, milk and milk products. This could make dihydro-5-(2-octenyl)-2(3H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-5-(2-octenyl)-2(3H)-furanone.

Structure

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

HMDB0030867
     RDKit          3D
Dihydro-5-(2-octenyl)-2(3H)-furanone
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2374   -0.7446   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1405   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.9539   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.0987    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.7792    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0045    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.0793    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7398    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.0718    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.9953   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9779   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.4424   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    1.1620   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.8141    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.8004   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.3692   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.7768   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.4317   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.9022   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.6370   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.6186   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.6810    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.6027    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.3641    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.4752   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.6782   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.7414    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.3963    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4338    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.6323    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.9914    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5185   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -1.5872    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -1.2915   -1.5922 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
M  END

HMDB0030867
     RDKit          3D
Dihydro-5-(2-octenyl)-2(3H)-furanone
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2374   -0.7446   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1405   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.9539   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.0987    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.7792    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0045    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.0793    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7398    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.0718    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.9953   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9779   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.4424   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    1.1620   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.8141    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.8004   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.3692   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.7768   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.4317   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.9022   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.6370   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.6186   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.6810    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.6027    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.3641    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.4752   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.6782   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.7414    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.3963    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4338    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.6323    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.9914    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5185   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -1.5872    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -1.2915   -1.5922 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 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     -10.626   2.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.292   3.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.958   2.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.625   3.146   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.291   2.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.957   3.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.624   2.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.290   3.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.205   0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.711   0.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.044   2.376   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.481   1.858   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.013   2.019   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.451   3.003   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   11                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    8    9   14                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0030867
HETATM    1  C1  UNL     1       4.237  -0.745  -1.669  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.008   0.140  -1.676  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.893   0.954  -0.409  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.801   0.099   0.818  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.586  -0.779   0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.348   0.005   0.603  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.644  -0.079   1.496  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.849   0.740   1.308  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.105  -0.072   1.172  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.983  -0.995  -0.035  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.409  -0.978  -0.554  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.786   0.442  -0.325  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.529   1.162  -1.072  1.00  0.00           O  
HETATM   14  O2  UNL     1      -4.164   0.814   0.859  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.635  -0.800  -2.698  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.022  -0.369  -0.983  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.994  -1.777  -1.318  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.096  -0.432  -1.837  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.168   0.902  -2.497  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.765   1.637  -0.282  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.010   1.619  -0.539  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.833   0.681   1.754  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.685  -0.603   0.776  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.519  -1.364   1.676  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.710  -1.475  -0.142  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.231   0.678  -0.237  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.565  -0.741   2.350  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.985   1.396   2.203  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.735   1.434   0.449  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.291  -0.632   2.107  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.626  -1.991   0.220  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.325  -0.518  -0.790  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.046  -1.587   0.147  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.502  -1.292  -1.592  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   14   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   13   14
END

HMDB0030867
     RDKit          3D
Dihydro-5-(2-octenyl)-2(3H)-furanone
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2374   -0.7446   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1405   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.9539   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.0987    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.7792    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0045    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.0793    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7398    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.0718    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.9953   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9779   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.4424   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    1.1620   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.8141    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.8004   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.3692   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.7768   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.4317   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.9022   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.6370   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.6186   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.6810    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.6027    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.3641    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.4752   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.6782   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.7414    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.3963    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4338    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.6323    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.9914    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5185   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -1.5872    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -1.2915   -1.5922 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-Octenyl)tetrahydrofuran-2-one	HMDB
6-Dodecen-4-olide	HMDB
6-dodeceno-laquo gammaraquo -Lactone	HMDB
6-Dodecenyl-laquo gammaraquo -lactone	HMDB

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

5-[(2E)-oct-2-en-1-yl]oxolan-2-one

Traditional Name

5-[(2E)-oct-2-en-1-yl]oxolan-2-one

CAS Registry Number

15456-69-6

SMILES

CCCCC\C=C\CC1CCC(=O)O1

InChI Identifier

InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+

InChI Key

QFXOXDSHNXAFEY-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0030867)
Cell membrane (HMDB: HMDB0030867)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030867)

Source

Endogenous

Endogenous (HMDB: HMDB0030867)

Animal

Animal (HMDB: HMDB0030867)

Exogenous

Food

Food (HMDB: HMDB0030867)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0030867)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030867)

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	64.91 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	0.017 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.39	ChemAxon
logS	-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	6	ChemAxon
Refractivity	57.97 m³·mol⁻¹	ChemAxon
Polarizability	23.66 Å³	ChemAxon
Number of Rings	1	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]+	149.792	31661259
DarkChem	[M-H]-	146.708	31661259
DeepCCS	[M+H]+	151.997	30932474
DeepCCS	[M-H]-	147.977	30932474
DeepCCS	[M-2H]-	185.613	30932474
DeepCCS	[M+Na]+	161.214	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-5-(2-octenyl)-2(3H)-furanone	CCCCC\C=C\CC1CCC(=O)O1	2410.2	Standard polar	33892256
Dihydro-5-(2-octenyl)-2(3H)-furanone	CCCCC\C=C\CC1CCC(=O)O1	1588.1	Standard non polar	33892256
Dihydro-5-(2-octenyl)-2(3H)-furanone	CCCCC\C=C\CC1CCC(=O)O1	1681.5	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 - Dihydro-5-(2-octenyl)-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bta-9600000000-547eeca455ec1144c795	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 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 - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Positive-QTOF	splash10-0002-0900000000-8465ed71ed5f16cafe45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Positive-QTOF	splash10-000b-8900000000-f1c0db0381f579ec9f3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Positive-QTOF	splash10-0006-9000000000-2979bab4efd30bcf5970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Negative-QTOF	splash10-0002-0900000000-9bc4df0a3eec1858c260	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Negative-QTOF	splash10-0f6t-3900000000-43b97b433e9bcb7d0cf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Negative-QTOF	splash10-0006-9100000000-77065d8dea101d11acfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Negative-QTOF	splash10-0002-0900000000-ef43b29361591e906715	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Negative-QTOF	splash10-0002-4900000000-a05f06285a08dfbb7f09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Negative-QTOF	splash10-0apm-9200000000-2642e5c1de10a1f21782	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Positive-QTOF	splash10-0aov-9300000000-71ea87e5047ff086c247	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Positive-QTOF	splash10-0aou-9200000000-d6c73a708b7e50f125a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Positive-QTOF	splash10-0a4l-9100000000-9c8446a594178c373617	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+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB002827

KNApSAcK ID

Not Available

Chemspider ID

4723585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5853952

PDB ID

Not Available

ChEBI ID

172045

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1118951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dihydro-5-(2-octenyl)-2(3H)-furanone (HMDB0030867)

MOL for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

3D MOL for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

3D SDF for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

3D-SDF for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

PDB for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

3D PDB for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

SMILES for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

INCHI for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

Structure for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

3D Structure for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra