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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:49 UTC

Update Date

2023-02-21 17:21:37 UTC

HMDB ID

HMDB0032098

Secondary Accession Numbers

HMDB32098

Metabolite Identification

Common Name

Cepanone

Description

Cepanone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Cepanone has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), red onion, green onion, welsh onions (Allium fistulosum), and onion-family vegetables. This could make cepanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cepanone.

Structure

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

HMDB0032098
     RDKit          3D
Cepanone
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.7878    0.6173    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.2117   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -0.8588   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.0691   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.7479   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.1270    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.6828    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.1836    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -0.5865    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    0.3048    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.6608    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    1.8230   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2013   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.1876   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.3035   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.6737    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055    0.6672    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.1644    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    0.4435   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196   -0.9931   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.5848    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -1.4628   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.7048   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.7096    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.4448    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.3592   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.7776   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.8082    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.3051   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.3265    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.8418   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.8692    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -1.3425    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.5683    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.7143    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    2.0373   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.1665   -1.9205 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  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END

  Mrv0541 05061306212D          

 15 15  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032098

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3

> <INCHI_KEY>
ZLLDSWALGJWTSW-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.077566641170343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-octyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.917354760333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.4330329074122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8296334910726015

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.455300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-octyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032098
     RDKit          3D
Cepanone
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.7878    0.6173    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.2117   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -0.8588   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.0691   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.7479   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.1270    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.6828    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.1836    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -0.5865    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    0.3048    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.6608    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    1.8230   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2013   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.1876   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.3035   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.6737    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055    0.6672    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.1644    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    0.4435   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196   -0.9931   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.5848    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -1.4628   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.7048   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.7096    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.4448    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.3592   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.7776   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.8082    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.3051   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.3265    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.8418   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.8692    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -1.3425    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.5683    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.7143    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    2.0373   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.1665   -1.9205 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  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  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      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.581  10.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.773   9.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.629   7.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.019  11.164   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11    2   10   15                                                  
CONECT   12   10   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14   12                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0032098
HETATM    1  C1  UNL     1      -5.788   0.617   0.375  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.273  -0.212  -0.745  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.951  -0.859  -0.500  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.829   0.069  -0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.574  -0.748  -0.006  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.377   0.127   0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.872  -0.683   0.502  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.058   0.184   0.784  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.321  -0.586   1.010  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.390   0.305   1.270  1.00  0.00           O  
HETATM   11  C10 UNL     1       5.011   0.661   0.079  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.926   1.823  -0.137  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.671  -0.201  -0.880  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.772  -1.188  -0.292  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.438  -2.304  -0.763  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.431   1.674   0.336  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.906   0.667   0.279  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.616   0.164   1.382  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.226   0.443  -1.656  1.00  0.00           H  
HETATM   20  H5  UNL     1      -6.020  -0.993  -0.989  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.050  -1.585   0.336  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.698  -1.463  -1.396  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.625   0.705  -1.128  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.957   0.710   0.655  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.686  -1.445   0.838  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.352  -1.359  -0.901  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.189   0.778  -0.606  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.569   0.808   1.132  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.067  -1.305  -0.375  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.718  -1.326   1.412  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.204   0.842  -0.110  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.906   0.869   1.637  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.251  -1.343   1.793  1.00  0.00           H  
HETATM   34  H19 UNL     1       6.935   1.568   0.270  1.00  0.00           H  
HETATM   35  H20 UNL     1       5.544   2.714   0.407  1.00  0.00           H  
HETATM   36  H21 UNL     1       6.021   2.037  -1.217  1.00  0.00           H  
HETATM   37  H22 UNL     1       5.012  -0.167  -1.921  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   14   33
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   34   35   36
CONECT   13   14   37
CONECT   14   15   15
END

HMDB0032098
     RDKit          3D
Cepanone
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.7878    0.6173    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.2117   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -0.8588   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.0691   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.7479   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.1270    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.6828    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.1836    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -0.5865    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    0.3048    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.6608    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    1.8230   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.2013   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.1876   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.3035   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.6737    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055    0.6672    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.1644    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    0.4435   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196   -0.9931   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.5848    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -1.4628   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.7048   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.7096    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.4448    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.3592   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.7776   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.8082    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.3051   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.3265    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.8418   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.8692    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -1.3425    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.5683    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.7143    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    2.0373   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.1665   -1.9205 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  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-dihydro-2-N-Octyl-5-methyl-furan-3-one	HMDB
2,3-dihydro-5-Methyl-2-N-octylfuran-3-one	HMDB
2H-Furan-3-one, 5-methyl-2-octyl	HMDB
5-Methyl-2-octyl-3(2H)-furanone	HMDB

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

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

Traditional Name

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

CAS Registry Number

57877-72-2

SMILES

CCCCCCCCC1OC(C)=CC1=O

InChI Identifier

InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3

InChI Key

ZLLDSWALGJWTSW-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: HMDB0032098)
Cell membrane (HMDB: HMDB0032098)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032098)

Source

Endogenous

Endogenous (HMDB: HMDB0032098)

Plant

Plant (HMDB: HMDB0032098)

Exogenous

Food

Food (HMDB: HMDB0032098)

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)

Exogenous (HMDB: HMDB0032098)

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	300.00 to 301.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	19.43 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.169 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.92	ChemAxon
logS	-3.8	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	7	ChemAxon
Refractivity	63.46 m³·mol⁻¹	ChemAxon
Polarizability	26.08 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]+	152.861	31661259
DarkChem	[M-H]-	151.641	31661259
DeepCCS	[M+H]+	155.3	30932474
DeepCCS	[M-H]-	151.278	30932474
DeepCCS	[M-2H]-	188.807	30932474
DeepCCS	[M+Na]+	164.414	30932474
AllCCS	[M+H]+	153.8	32859911
AllCCS	[M+H-H2O]+	149.9	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	157.3	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cepanone	CCCCCCCCC1OC(C)=CC1=O	2225.4	Standard polar	33892256
Cepanone	CCCCCCCCC1OC(C)=CC1=O	1619.5	Standard non polar	33892256
Cepanone	CCCCCCCCC1OC(C)=CC1=O	1655.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cepanone,1TMS,isomer #1	CCCCCCCCC1=C(O[Si](C)(C)C)C=C(C)O1	1669.0	Semi standard non polar	33892256
Cepanone,1TMS,isomer #1	CCCCCCCCC1=C(O[Si](C)(C)C)C=C(C)O1	1729.3	Standard non polar	33892256
Cepanone,1TBDMS,isomer #1	CCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=C(C)O1	1885.7	Semi standard non polar	33892256
Cepanone,1TBDMS,isomer #1	CCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C=C(C)O1	1928.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cepanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014m-9200000000-615f72c98a90be7003c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cepanone 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 - Cepanone 10V, Positive-QTOF	splash10-03di-1590000000-93d8f766a699a645001f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 20V, Positive-QTOF	splash10-03di-9830000000-9f02d800856571c1a2fd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 40V, Positive-QTOF	splash10-05mo-9200000000-1ea8820e483d2b812b20	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 10V, Negative-QTOF	splash10-0a4i-1190000000-94893941925ee5aa114f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 20V, Negative-QTOF	splash10-0a4i-1590000000-353bd043c231eee70802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 40V, Negative-QTOF	splash10-014l-9600000000-d602392d118f5195b4c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 10V, Positive-QTOF	splash10-0cdl-9210000000-d39a4cc9ea986e5a8896	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 20V, Positive-QTOF	splash10-0a4l-9200000000-003ff577025df98f44ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 40V, Positive-QTOF	splash10-052f-9000000000-eee10f5a7cfdcb015e1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 10V, Negative-QTOF	splash10-0a4i-0090000000-b989395baa8c25be3f80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 20V, Negative-QTOF	splash10-0a4i-1290000000-aeea3203ffc679d535ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepanone 40V, Negative-QTOF	splash10-0603-8900000000-aed9b163d61344977215	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
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

FDB008816

KNApSAcK ID

C00055248

Chemspider ID

461360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529383

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1119231

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 Cepanone (HMDB0032098)

MOL for HMDB0032098 (Cepanone)

3D MOL for HMDB0032098 (Cepanone)

3D SDF for HMDB0032098 (Cepanone)

3D-SDF for HMDB0032098 (Cepanone)

PDB for HMDB0032098 (Cepanone)

3D PDB for HMDB0032098 (Cepanone)

SMILES for HMDB0032098 (Cepanone)

INCHI for HMDB0032098 (Cepanone)

Structure for HMDB0032098 (Cepanone)

3D Structure for HMDB0032098 (Cepanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra