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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:27:23 UTC

Update Date

2023-02-21 17:25:44 UTC

HMDB ID

HMDB0037217

Secondary Accession Numbers

HMDB37217

Metabolite Identification

Common Name

xi-5-Hexyldihydro-2(3H)-furanone

Description

xi-5-Hexyldihydro-2(3H)-furanone, also known as 4-hexyl-4-butanolide or gamma-lactone decanoic acid, 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 carboxy group on the carbon adjacent to the oxygen atom. xi-5-Hexyldihydro-2(3H)-furanone has been detected, but not quantified, in fruits. This could make XI-5-hexyldihydro-2(3H)-furanone a potential biomarker for the consumption of these foods.

Structure

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

HMDB0037217
     RDKit          3D
xi-5-Hexyldihydro-2(3H)-furanone
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.4060    0.9448    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.9617   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.4036   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.2307   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.5530   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.5905   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.7389    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.7195    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    1.3160   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    0.1580    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    0.2071    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.9767   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.8969    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.1039    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8182   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.2727   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.7077    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.8319    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.0898   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    0.2107   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.4996    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -2.3348   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -1.9081    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -2.6608   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -1.4622   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.0551    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.1211    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.0951   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.7546   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    2.0485    0.6779 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
 10 11  2  0
 10 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END

HMDB0037217
     RDKit          3D
xi-5-Hexyldihydro-2(3H)-furanone
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.4060    0.9448    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.9617   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.4036   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.2307   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.5530   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.5905   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.7389    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.7195    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    1.3160   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    0.1580    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    0.2071    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.9767   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.8969    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.1039    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8182   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.2727   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.7077    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.8319    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.0898   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    0.2107   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.4996    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -2.3348   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -1.9081    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -2.6608   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -1.4622   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.0551    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.1211    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.0951   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.7546   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    2.0485    0.6779 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
 10 11  2  0
 10 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.984   4.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.984   2.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.652   2.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.652   0.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.318  -0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.318  -1.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.016  -2.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.176  -4.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.682  -4.391   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.452  -3.056   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.984  -2.897   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.423  -1.912   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   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037217
HETATM    1  C1  UNL     1       4.406   0.945   0.189  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.941   0.962  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.317  -0.404  -0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.828  -0.231  -0.390  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.131  -1.553  -0.304  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.290  -1.590  -0.692  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.201  -0.739   0.104  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.015   0.720   0.099  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.388   1.316  -0.131  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.277   0.158   0.105  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.449   0.207   0.533  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.566  -0.977  -0.236  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.675   1.897   0.676  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.594   0.104   0.899  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.992   0.818  -0.741  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.831   1.273  -1.218  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.364   1.708   0.440  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.445  -0.832   0.966  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.780  -1.090  -0.764  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.803   0.211  -1.394  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.456   0.500   0.372  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.739  -2.335  -0.885  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.220  -1.908   0.776  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.640  -2.661  -0.513  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.446  -1.462  -1.800  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.145  -1.055   1.205  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.595   1.121   1.064  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.414   1.095  -0.783  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.521   1.755  -1.139  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.575   2.049   0.678  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   12   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   12
END

HMDB0037217
     RDKit          3D
xi-5-Hexyldihydro-2(3H)-furanone
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.4060    0.9448    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.9617   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.4036   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.2307   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.5530   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.5905   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.7389    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.7195    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    1.3160   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    0.1580    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    0.2071    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.9767   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.8969    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.1039    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8182   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.2727   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.7077    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.8319    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.0898   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    0.2107   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.4996    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -2.3348   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -1.9081    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -2.6608   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -1.4622   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.0551    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.1211    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.0951   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.7546   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    2.0485    0.6779 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
 10 11  2  0
 10 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Decanolide	ChEBI
4-Hexyl-gamma-butyrolactone	ChEBI
4-Hydroxydecanoic acid gamma-lactone	ChEBI
5-Hexyldihydro-2(3H)-furanone	ChEBI
5-Hexyloxolan-2-one	ChEBI
5-Hexyltetrahydro-2-furanone	ChEBI
Decan-4-olide	ChEBI
gamma-Decanolactone	ChEBI
gamma-Hexyl-gamma-butyrolactone	ChEBI
gamma-N-Decalactone	ChEBI
gamma-N-Hexyl-gamma-butyrolactone	ChEBI
4-Hexyl-g-butyrolactone	Generator
4-Hexyl-γ-butyrolactone	Generator
4-Hydroxydecanoate g-lactone	Generator
4-Hydroxydecanoate gamma-lactone	Generator
4-Hydroxydecanoate γ-lactone	Generator
4-Hydroxydecanoic acid g-lactone	Generator
4-Hydroxydecanoic acid γ-lactone	Generator
g-Decanolactone	Generator
Γ-decanolactone	Generator
g-Hexyl-g-butyrolactone	Generator
Γ-hexyl-γ-butyrolactone	Generator
g-N-Decalactone	Generator
Γ-N-decalactone	Generator
g-N-Hexyl-g-butyrolactone	Generator
Γ-N-hexyl-γ-butyrolactone	Generator
4-Hexyl-4-butanolide	HMDB
gamma-Lactone decanoic acid	HMDB
gamma-Decalactone	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

5-hexyloxolan-2-one

Traditional Name

gamma-decalactone

CAS Registry Number

Not Available

SMILES

CCCCCCC1CCC(=O)O1

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3

InChI Key

IFYYFLINQYPWGJ-UHFFFAOYSA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037217)

Source

Exogenous

Exogenous (HMDB: HMDB0037217)

Food

Fruit

Fruits (FooDB: FOOD00871)

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	114.00 to 116.00 °C. @ 0.50 mm Hg	The Good Scents Company Information System
Water Solubility	291.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.720	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.52	ALOGPS
logP	2.87	ChemAxon
logS	-3.1	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	5	ChemAxon
Refractivity	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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]+	139.575	31661259
DarkChem	[M-H]-	137.089	31661259
DeepCCS	[M+H]+	144.789	30932474
DeepCCS	[M-H]-	141.611	30932474
DeepCCS	[M-2H]-	178.989	30932474
DeepCCS	[M+Na]+	153.988	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	147.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-5-Hexyldihydro-2(3H)-furanone	CCCCCCC1CCC(=O)O1	2161.1	Standard polar	33892256
xi-5-Hexyldihydro-2(3H)-furanone	CCCCCCC1CCC(=O)O1	1392.8	Standard non polar	33892256
xi-5-Hexyldihydro-2(3H)-furanone	CCCCCCC1CCC(=O)O1	1490.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone EI-B (Non-derivatized)	splash10-000i-9000000000-4b166790a11e7c302d92	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone EI-B (Non-derivatized)	splash10-000i-9000000000-4b166790a11e7c302d92	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap3-9100000000-b00c7215590a3d9b2e9d	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-9100000000-5c41e313dc97eb12ddd5	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone LC-ESI-QTOF , positive-QTOF	splash10-0udr-0900000000-d70fbbe72766763b45e2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone LC-ESI-QTOF , positive-QTOF	splash10-052s-4900000000-0e9fb29ea39a5db8b46d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 20V, Positive-QTOF	splash10-052s-4900000000-ca7c24e9577963b4e53e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 10V, Positive-QTOF	splash10-0udr-0900000000-d70fbbe72766763b45e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 20V, Positive-QTOF	splash10-052s-4900000000-0e9fb29ea39a5db8b46d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 10V, Positive-QTOF	splash10-00di-0900000000-290b1fa859383e242f93	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 20V, Positive-QTOF	splash10-00dj-9800000000-93589434f6ecccc40d35	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 40V, Positive-QTOF	splash10-052f-9000000000-d48426fb0e1a4c1a49a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 10V, Negative-QTOF	splash10-014i-0900000000-63a514b1d1c53dbcbd66	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 20V, Negative-QTOF	splash10-016r-2900000000-d4ee5269c414e9f521f4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 40V, Negative-QTOF	splash10-0006-9200000000-9b6a92e807e7ae4e5fd5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 20V, Negative-QTOF	splash10-014i-1900000000-175297cb580811c14bb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 40V, Negative-QTOF	splash10-052f-9200000000-9db65c438d4cb8beba4f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 10V, Positive-QTOF	splash10-05fu-9500000000-c1c23158375af766301b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 20V, Positive-QTOF	splash10-0a4l-9100000000-032097fa4e962fbd8056	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-5-Hexyldihydro-2(3H)-furanone 40V, Positive-QTOF	splash10-052f-9000000000-15c616405145e21bbc24	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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
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

FDB016224

KNApSAcK ID

C00023984

Chemspider ID

12285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gamma-Decalactone

METLIN ID

Not Available

PubChem Compound

12813

PDB ID

Not Available

ChEBI ID

145740

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1012281

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-5-Hexyldihydro-2(3H)-furanone (HMDB0037217)

MOL for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

3D MOL for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

3D SDF for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

3D-SDF for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

PDB for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

3D PDB for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

SMILES for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

INCHI for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

Structure for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

3D Structure for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra