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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:15 UTC

Update Date

2023-02-21 17:26:06 UTC

HMDB ID

HMDB0037829

Secondary Accession Numbers

HMDB37829

Metabolite Identification

Common Name

6-(3-Hexenyl)tetrahydro-2H-pyran-2-one

Description

6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, also known as 6-[(3Z)-hex-3-en-1-yl]oxan-2-one or (8Z)-5-hydroxy-8-undecenoate delta-lactone, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one is a buttery, coconut, and creamy tasting compound. Based on a literature review very few articles have been published on 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one.

Structure

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

HMDB0037829
     RDKit          3D
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3403    1.1261    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.1304    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.0587   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.0213   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.0314    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.0695   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.0801    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -1.1175    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    0.2133   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    1.2806    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    0.9048    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.3107    2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.0958    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    2.1759    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.5618    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6033    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.2005    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    2.0790   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.1209   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.8836   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.0277    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.2348    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.1796   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -2.0155   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9459    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.9307   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.2217    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.0762   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.4754   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4684    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    2.2368    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 11 13  1  0
 13  7  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 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
M  END

HMDB0037829
     RDKit          3D
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3403    1.1261    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.1304    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.0587   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.0213   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.0314    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.0695   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.0801    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -1.1175    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    0.2133   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    1.2806    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    0.9048    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.3107    2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.0958    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    2.1759    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.5618    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6033    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.2005    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    2.0790   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.1209   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.8836   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.0277    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.2348    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.1796   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -2.0155   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9459    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.9307   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.2217    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.0762   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.4754   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4684    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    2.2368    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 11 13  1  0
 13  7  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 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
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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   1.540   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    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    7    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   26    0
END

COMPND    HMDB0037829
HETATM    1  C1  UNL     1       4.340   1.126   0.793  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.966   1.130   0.093  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.948  -0.059  -0.778  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.074  -1.021  -0.655  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.013  -1.031   0.360  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.364  -1.070  -0.328  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.461  -1.080   0.711  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.832  -1.117   0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.149   0.213  -0.599  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.301   1.281   0.456  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.547   0.905   1.694  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.918   1.311   2.837  1.00  0.00           O  
HETATM   13  O2  UNL     1      -1.432   0.096   1.512  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.642   2.176   0.992  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.281   0.562   1.747  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.090   0.603   0.159  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.205   1.200   0.860  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.922   2.079  -0.506  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.736  -0.121  -1.583  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.148  -1.884  -1.370  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.119  -2.028   0.914  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.033  -0.235   1.102  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.438  -0.180  -0.968  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.439  -2.016  -0.899  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.395  -1.946   1.386  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.934  -1.931  -0.666  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.562  -1.222   0.909  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.138   0.076  -1.090  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.424   0.475  -1.374  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.365   1.468   0.694  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.818   2.237   0.105  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   13   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   12   13
END

HMDB0037829
     RDKit          3D
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3403    1.1261    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.1304    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.0587   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.0213   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.0314    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.0695   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.0801    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -1.1175    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    0.2133   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    1.2806    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    0.9048    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.3107    2.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.0958    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    2.1759    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.5618    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6033    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.2005    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    2.0790   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.1209   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.8836   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.0277    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.2348    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.1796   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -2.0155   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9459    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.9307   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.2217    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.0762   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.4754   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.4684    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    2.2368    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 11 13  1  0
 13  7  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3Z)-6-(3-Hexenyl)tetrahydro-2H-pyran-2-one	ChEBI
(3Z)-6-(Hex-3-en-1-yl)tetrahydro-2H-pyran-2-one	ChEBI
(8Z)-5-Hydroxy-8-undecenoic acid delta-lactone	ChEBI
(8Z)-5-Hydroxyundec-8-enoic acid delta-lactone	ChEBI
(Z)-6-(Hex-3-en-1-yl)tetrahydro-2H-pyran-2-one	ChEBI
6-[(3Z)-Hex-3-en-1-yl]oxan-2-one	ChEBI
cis-6-(3-Hexenyl)tetrahydro-2H-pyran-2-one	ChEBI
(8Z)-5-Hydroxy-8-undecenoate delta-lactone	Generator
(8Z)-5-Hydroxy-8-undecenoate δ-lactone	Generator
(8Z)-5-Hydroxy-8-undecenoic acid δ-lactone	Generator
(8Z)-5-Hydroxyundec-8-enoate delta-lactone	Generator
(8Z)-5-Hydroxyundec-8-enoate δ-lactone	Generator
(8Z)-5-Hydroxyundec-8-enoic acid δ-lactone	Generator
(Z)-6-(3-Hexenyl)tetrahydro-2H-pyran-2-one	HMDB
5-Hydroxy-8-undecenoic acid delta-lactone	HMDB
5-Hydroxy-cis-8-undecenoic acid lactone	HMDB
6-(3-Hexenyl)tetrahydro-(Z)-2H-pyran-2-one	HMDB
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one, 9ci, 8ci	HMDB
6-(3Z)-3-Hexen-1-yltetrahydro-2H-pyran-2-one	HMDB
6-(3Z)-3-hexenyltetrahydro-2H-Pyran-2-one	HMDB
FEMA 3758	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

6-[(3Z)-hex-3-en-1-yl]oxan-2-one

Traditional Name

6-[(3Z)-hex-3-en-1-yl]oxan-2-one

CAS Registry Number

68959-28-4

SMILES

CC\C=C/CCC1CCCC(=O)O1

InChI Identifier

InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3-

InChI Key

UJHDFCVFLRPEJQ-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
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: HMDB0037829)
Cell membrane (HMDB: HMDB0037829)

Source

Exogenous

Exogenous (HMDB: HMDB0037829)

Food

Food (HMDB: HMDB0037829)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037829)

Biological role

Nutrient (HMDB: HMDB0037829)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	140.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	200.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.498 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	3.52	ALOGPS
logP	2.95	ChemAxon
logS	-3.3	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	4	ChemAxon
Refractivity	53.37 m³·mol⁻¹	ChemAxon
Polarizability	21.25 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]+	145.973	31661259
DarkChem	[M-H]-	141.878	31661259
DeepCCS	[M+H]+	147.793	30932474
DeepCCS	[M-H]-	144.022	30932474
DeepCCS	[M-2H]-	181.436	30932474
DeepCCS	[M+Na]+	156.954	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	148.1	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one	CC\C=C/CCC1CCCC(=O)O1	2337.7	Standard polar	33892256
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one	CC\C=C/CCC1CCCC(=O)O1	1516.5	Standard non polar	33892256
6-(3-Hexenyl)tetrahydro-2H-pyran-2-one	CC\C=C/CCC1CCCC(=O)O1	1603.8	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 - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9300000000-301829bfd980f5a27832	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 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 - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 10V, Positive-QTOF	splash10-001i-0900000000-b7136eab1fc2e1796bf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 20V, Positive-QTOF	splash10-0002-9400000000-66fe918b0026b22ef3c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 40V, Positive-QTOF	splash10-00kf-9100000000-3f31ff00f0dc38ea2f0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 10V, Negative-QTOF	splash10-001r-0900000000-3efef6abd6778c1e300e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 20V, Negative-QTOF	splash10-001r-2900000000-eba7106acd2693cae368	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 40V, Negative-QTOF	splash10-0006-9100000000-98fc097c50d64f485a1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 10V, Positive-QTOF	splash10-001i-7900000000-1a12bb981315135d5c8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 20V, Positive-QTOF	splash10-0a5c-9300000000-6c3eb40601b1a182985f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 40V, Positive-QTOF	splash10-0006-9000000000-215067a61fcd2ed78dc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 10V, Negative-QTOF	splash10-001i-0900000000-a744a40af5086c023243	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 20V, Negative-QTOF	splash10-001i-4900000000-61476d5d118c2f78e59d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one 40V, Negative-QTOF	splash10-052f-9800000000-e27dd16673ade2776cf3	2021-09-23	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

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

FDB016978

KNApSAcK ID

Not Available

Chemspider ID

20163339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20846226

PDB ID

Not Available

ChEBI ID

138754

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000391

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 6-(3-Hexenyl)tetrahydro-2H-pyran-2-one (HMDB0037829)

MOL for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

3D MOL for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

3D SDF for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

3D-SDF for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

PDB for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

3D PDB for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

SMILES for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

INCHI for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

Structure for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

3D Structure for HMDB0037829 (6-(3-Hexenyl)tetrahydro-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra