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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:16:57 UTC

Update Date

2023-02-21 17:26:18 UTC

HMDB ID

HMDB0038005

Secondary Accession Numbers

HMDB38005

Metabolite Identification

Common Name

xi-2-Hexyl-5-methyl-3(2H)-furanone

Description

xi-2-Hexyl-5-methyl-3(2H)-furanone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. xi-2-Hexyl-5-methyl-3(2H)-furanone has been detected, but not quantified in, garden onions (Allium cepa). This could make XI-2-hexyl-5-methyl-3(2H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-2-Hexyl-5-methyl-3(2H)-furanone.

Structure

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

HMDB0038005
     RDKit          3D
xi-2-Hexyl-5-methyl-3(2H)-furanone
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3242    0.0341    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.2534   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.8356   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.9880    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.2154    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    0.6356    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -0.4392   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.0160   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.2751   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    0.9027   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.0762    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.6427    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.1991    2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    0.1642    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.7363    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -0.9864    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.2020   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.2704   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -1.7935   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.6733   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.3291    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.8256    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1018    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -0.0326    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.5217    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.9461   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.4037   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.4416   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.6395   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    2.0040   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.0437    1.6226 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12  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
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

HMDB0038005
     RDKit          3D
xi-2-Hexyl-5-methyl-3(2H)-furanone
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3242    0.0341    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.2534   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.8356   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.9880    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.2154    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    0.6356    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -0.4392   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.0160   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.2751   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    0.9027   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.0762    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.6427    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.1991    2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    0.1642    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.7363    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -0.9864    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.2020   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.2704   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -1.7935   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.6733   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.3291    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.8256    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1018    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -0.0326    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.5217    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.9461   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.4037   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.4416   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.6395   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    2.0040   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.0437    1.6226 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12  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
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 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      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.661   6.397   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.516   5.367   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.907   8.555   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    2    8   13                                                  
CONECT   10    8   11   12                                                  
CONECT   11    7   10   13                                                  
CONECT   12   10                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0038005
HETATM    1  C1  UNL     1       4.324   0.034   0.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.211   0.253  -0.811  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.188  -0.836  -0.765  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.496  -0.988   0.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.748   0.215   1.010  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.339   0.636   0.051  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.379  -0.439  -0.159  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.383  -0.016  -1.059  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.562   0.275  -0.399  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.782   0.903  -1.016  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.474  -0.076   0.867  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.155  -0.643   1.087  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.747  -1.199   2.134  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.988   0.164   1.238  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.149   0.736   0.005  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.733  -0.986   0.003  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.702   0.202  -1.807  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.785   1.270  -0.731  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.708  -1.793  -0.982  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.480  -0.673  -1.595  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.243  -1.329   1.301  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.774  -1.826   0.459  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.380   1.102   1.190  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.276  -0.033   1.984  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.858   1.522   0.468  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.088   0.946  -0.926  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.974  -1.404  -0.478  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.964   0.442  -2.010  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.683   0.640  -0.386  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.698   2.004  -1.052  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.273   0.044   1.623  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   12   27
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   28   29   30
CONECT   11   12   31
CONECT   12   13   13
END

HMDB0038005
     RDKit          3D
xi-2-Hexyl-5-methyl-3(2H)-furanone
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3242    0.0341    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.2534   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.8356   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.9880    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.2154    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    0.6356    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -0.4392   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.0160   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.2751   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    0.9027   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.0762    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.6427    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.1991    2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    0.1642    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.7363    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -0.9864    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.2020   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.2704   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -1.7935   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.6733   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.3291    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.8256    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1018    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -0.0326    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.5217    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.9461   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.4037   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.4416   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.6395   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    2.0040   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.0437    1.6226 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12  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
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

2-hexyl-5-methyl-2,3-dihydrofuran-3-one

Traditional Name

2-hexyl-5-methyl-2H-furan-3-one

CAS Registry Number

Not Available

SMILES

CCCCCCC1OC(C)=CC1=O

InChI Identifier

InChI=1S/C11H18O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h8,11H,3-7H2,1-2H3

InChI Key

AAUWBAWSKVOBFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Vinylogous ester
Cyclic ketone
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038005)

Source

Exogenous

Exogenous (HMDB: HMDB0038005)

Food

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.03	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.25 m³·mol⁻¹	ChemAxon
Polarizability	21.86 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]+	144.295	31661259
DarkChem	[M-H]-	142.124	31661259
DeepCCS	[M+H]+	146.416	30932474
DeepCCS	[M-H]-	142.548	30932474
DeepCCS	[M-2H]-	180.245	30932474
DeepCCS	[M+Na]+	155.478	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	149.6	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.	6.78 minutes	32390414
Predicted by Siyang on May 30, 2022	17.293 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2272.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	568.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	357.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	786.1 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	788.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1489.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.2 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	1614.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	502.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	523.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	512.1 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	12.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-2-Hexyl-5-methyl-3(2H)-furanone	CCCCCCC1OC(C)=CC1=O	1998.3	Standard polar	33892256
xi-2-Hexyl-5-methyl-3(2H)-furanone	CCCCCCC1OC(C)=CC1=O	1408.1	Standard non polar	33892256
xi-2-Hexyl-5-methyl-3(2H)-furanone	CCCCCCC1OC(C)=CC1=O	1444.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-2-Hexyl-5-methyl-3(2H)-furanone,1TMS,isomer #1	CCCCCCC1=C(O[Si](C)(C)C)C=C(C)O1	1467.0	Semi standard non polar	33892256
xi-2-Hexyl-5-methyl-3(2H)-furanone,1TMS,isomer #1	CCCCCCC1=C(O[Si](C)(C)C)C=C(C)O1	1543.1	Standard non polar	33892256
xi-2-Hexyl-5-methyl-3(2H)-furanone,1TBDMS,isomer #1	CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=C(C)O1	1695.5	Semi standard non polar	33892256
xi-2-Hexyl-5-methyl-3(2H)-furanone,1TBDMS,isomer #1	CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=C(C)O1	1744.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone EI-B (Non-derivatized)	splash10-01ot-9200000000-4ff289414ebf1926a506	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone EI-B (Non-derivatized)	splash10-01ot-9200000000-4ff289414ebf1926a506	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9100000000-62d42bae8383e0785092	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-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 - xi-2-Hexyl-5-methyl-3(2H)-furanone 10V, Positive-QTOF	splash10-001i-1900000000-9b1d40095eeb396d9c22	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 20V, Positive-QTOF	splash10-00lr-7900000000-32cf91eb1ff611b5c5e3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 40V, Positive-QTOF	splash10-05mo-9000000000-b6b3e89a1ae31b3ddfab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 10V, Negative-QTOF	splash10-001i-0900000000-bb211ab7b0e187c47646	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 20V, Negative-QTOF	splash10-001i-1900000000-66d3d88e6146e42fbf0b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 40V, Negative-QTOF	splash10-014u-9400000000-01b4a757e60122fbfb01	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 10V, Negative-QTOF	splash10-001i-0900000000-a744a40af5086c023243	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 20V, Negative-QTOF	splash10-001i-2900000000-48af27efba0d52b10f98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 40V, Negative-QTOF	splash10-0avl-9500000000-cc701014b3bbbd2d03af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 10V, Positive-QTOF	splash10-0536-9400000000-a6c9a6b1486c6d7fe048	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 20V, Positive-QTOF	splash10-052f-9100000000-a1b88e50e778b24fcd21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-2-Hexyl-5-methyl-3(2H)-furanone 40V, Positive-QTOF	splash10-052f-9000000000-1ca4e890fa71e44e86a0	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]+)	2023-02-04	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

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

FDB010601

KNApSAcK ID

C00055620

Chemspider ID

492841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

566912

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 xi-2-Hexyl-5-methyl-3(2H)-furanone (HMDB0038005)

MOL for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

3D MOL for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

3D SDF for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

3D-SDF for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

PDB for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

3D PDB for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

SMILES for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

INCHI for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

Structure for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

3D Structure for HMDB0038005 (xi-2-Hexyl-5-methyl-3(2H)-furanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra