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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:27:23 UTC
Update Date2023-02-21 17:25:44 UTC
HMDB IDHMDB0037217
Secondary Accession Numbers
  • HMDB37217
Metabolite Identification
Common Namexi-5-Hexyldihydro-2(3H)-furanone
Descriptionxi-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
Data?1677000344
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv1652305271900332D          

 12 12  0  0  0  0            999 V2000
   -2.1342    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

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

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
Download

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


  Mrv1652305271900332D          

 12 12  0  0  0  0            999 V2000
   -2.1342    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037217

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.37936767934064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyloxolan-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.8669233853333327

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042552424468872

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.654900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-decalactone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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
Download

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

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

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

CCCCCCC1CCC(=O)O1
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INCHI for HMDB0037217 (xi-5-Hexyldihydro-2(3H)-furanone)

InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
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Synonyms
ValueSource
4-DecanolideChEBI
4-Hexyl-gamma-butyrolactoneChEBI
4-Hydroxydecanoic acid gamma-lactoneChEBI
5-Hexyldihydro-2(3H)-furanoneChEBI
5-Hexyloxolan-2-oneChEBI
5-Hexyltetrahydro-2-furanoneChEBI
Decan-4-olideChEBI
gamma-DecanolactoneChEBI
gamma-Hexyl-gamma-butyrolactoneChEBI
gamma-N-DecalactoneChEBI
gamma-N-Hexyl-gamma-butyrolactoneChEBI
4-Hexyl-g-butyrolactoneGenerator
4-Hexyl-γ-butyrolactoneGenerator
4-Hydroxydecanoate g-lactoneGenerator
4-Hydroxydecanoate gamma-lactoneGenerator
4-Hydroxydecanoate γ-lactoneGenerator
4-Hydroxydecanoic acid g-lactoneGenerator
4-Hydroxydecanoic acid γ-lactoneGenerator
g-DecanolactoneGenerator
Γ-decanolactoneGenerator
g-Hexyl-g-butyrolactoneGenerator
Γ-hexyl-γ-butyrolactoneGenerator
g-N-DecalactoneGenerator
Γ-N-decalactoneGenerator
g-N-Hexyl-g-butyrolactoneGenerator
Γ-N-hexyl-γ-butyrolactoneGenerator
4-Hexyl-4-butanolideHMDB
gamma-Lactone decanoic acidHMDB
gamma-DecalactoneHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name5-hexyloxolan-2-one
Traditional Namegamma-decalactone
CAS Registry NumberNot 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 KeyIFYYFLINQYPWGJ-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point114.00 to 116.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility291.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.720The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.52ALOGPS
logP2.87ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.65 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.57531661259
DarkChem[M-H]-137.08931661259
DeepCCS[M+H]+144.78930932474
DeepCCS[M-H]-141.61130932474
DeepCCS[M-2H]-178.98930932474
DeepCCS[M+Na]+153.98830932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-145.732859911
AllCCS[M+HCOO]-147.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.3 minutes32390414
Predicted by Siyang on May 30, 202217.3807 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2392.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid576.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid222.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid372.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid398.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid739.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid750.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1534.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid471.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1534.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid535.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid419.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate598.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA566.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water40.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-5-Hexyldihydro-2(3H)-furanoneCCCCCCC1CCC(=O)O12161.1Standard polar33892256
xi-5-Hexyldihydro-2(3H)-furanoneCCCCCCC1CCC(=O)O11392.8Standard non polar33892256
xi-5-Hexyldihydro-2(3H)-furanoneCCCCCCC1CCC(=O)O11490.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016224
KNApSAcK IDC00023984
Chemspider ID12285
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGamma-Decalactone
METLIN IDNot Available
PubChem Compound12813
PDB IDNot Available
ChEBI ID145740
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .