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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:23:54 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037154

Secondary Accession Numbers

HMDB37154

Metabolite Identification

Common Name

2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone

Description

2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone is a meaty tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone.

Structure

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

HMDB0037154
     RDKit          3D
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.3008   -0.8243    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -1.7728    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -3.0567    1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -3.6681    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.7109   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.4999   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.1033   -0.7566 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.0392    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.4596    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.0650    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.2973   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -0.4615   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.8300    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.6114   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.4542   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6388   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    3.2963    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.1933    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -1.3670    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.2223    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -4.7339    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.8620   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    1.1263    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.3108   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.2626   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.1165    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.5438    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -2.2014   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8578    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -1.4972   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    0.2744   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.7487   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.9645   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.2098   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    3.2811   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.7263   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    4.3470    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    3.0282    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    3.2837    1.7943 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  1  0
  6  2  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

  Mrv0541 05061309362D          

 17 17  0  0  0  0            999 V2000
   -4.2241    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037154

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3

> <INCHI_KEY>
PFFLSEMCPNTWOY-UHFFFAOYSA-N

> <FORMULA>
C14H22O2S

> <MOLECULAR_WEIGHT>
254.388

> <EXACT_MASS>
254.134050638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.140554869411822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.325927807666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6302083421984737

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
73.5293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037154
     RDKit          3D
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.3008   -0.8243    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -1.7728    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -3.0567    1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -3.6681    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.7109   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.4999   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.1033   -0.7566 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.0392    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.4596    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.0650    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.2973   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -0.4615   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.8300    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.6114   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.4542   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6388   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    3.2963    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.1933    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -1.3670    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.2223    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -4.7339    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.8620   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    1.1263    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.3108   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.2626   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.1165    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.5438    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -2.2014   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8578    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -1.4972   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    0.2744   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.7487   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.9645   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.2098   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    3.2811   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.7263   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    4.3470    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    3.0282    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    3.2837    1.7943 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  1  0
  6  2  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  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      -7.885   2.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.551   4.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.217  -0.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.884  -0.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.844   4.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.278   0.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.784   0.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.218   2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.550   0.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.524   2.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.884   3.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.117   2.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.550   2.233   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.884   4.543   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.554   1.715   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.217   3.003   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    7   13                                                       
CONECT    7    6   16                                                       
CONECT    8    9   12                                                       
CONECT    9    1    2    8                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5   13   16                                                  
CONECT   12    8   14   15                                                  
CONECT   13    6   11   17                                                  
CONECT   14   10   12   17                                                  
CONECT   15   12                                                            
CONECT   16    7   11                                                       
CONECT   17   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037154
HETATM    1  C1  UNL     1       4.301  -0.824   1.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.294  -1.773   0.731  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.273  -3.057   1.015  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.282  -3.668   0.453  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.584  -2.711  -0.266  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.224  -1.500  -0.092  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.810   0.103  -0.757  1.00  0.00           S  
HETATM    8  C6  UNL     1       0.707   1.039   0.333  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.622   0.460   0.492  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.958   0.065   1.626  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.601   0.297  -0.568  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.841  -0.462  -0.059  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.432  -1.830   0.438  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.827  -0.611  -1.189  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.626   2.454  -0.155  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.140   2.639  -1.553  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.292   3.296   0.735  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.676  -0.193   0.414  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.175  -1.367   1.638  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.904  -0.222   2.087  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.052  -4.734   0.537  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.698  -2.862  -0.860  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.222   1.126   1.366  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.195  -0.311  -1.379  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.931   1.263  -1.016  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.240   0.116   0.780  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.253  -2.544   0.162  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.513  -2.201  -0.067  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.284  -1.858   1.545  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.472  -1.497  -1.030  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.498   0.274  -1.204  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.299  -0.749  -2.173  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.632   2.964  -0.043  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.814   3.210  -1.644  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.885   3.281  -2.139  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.061   1.726  -2.152  1.00  0.00           H  
HETATM   37  H20 UNL     1      -0.151   4.347   0.387  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.351   3.028   0.583  1.00  0.00           H  
HETATM   39  H22 UNL     1       0.027   3.284   1.794  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7
CONECT    7    8
CONECT    8    9   15   23
CONECT    9   10   10   11
CONECT   11   12   24   25
CONECT   12   13   14   26
CONECT   13   27   28   29
CONECT   14   30   31   32
CONECT   15   16   17   33
CONECT   16   34   35   36
CONECT   17   37   38   39
END

HMDB0037154
     RDKit          3D
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.3008   -0.8243    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -1.7728    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -3.0567    1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -3.6681    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.7109   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.4999   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.1033   -0.7566 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.0392    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.4596    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.0650    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.2973   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -0.4615   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.8300    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.6114   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.4542   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6388   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    3.2963    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.1933    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -1.3670    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.2223    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -4.7339    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.8620   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    1.1263    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.3108   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.2626   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.1165    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.5438    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -2.2014   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8578    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -1.4972   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    0.2744   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.7487   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.9645   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.2098   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    3.2811   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.7263   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    4.3470    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    3.0282    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    3.2837    1.7943 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  1  0
  6  2  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Diisopropylacetonyl 2-methyl-3-furyl sulfide	HMDB
2,6-Dimethyl-3-((2-methyl-3-furanyl)thio)-4-heptanone	HMDB
2,6-Dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone	HMDB
2,6-Dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-one	HMDB
3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone	HMDB
FEMA 3538	HMDB
2,6-Dimethyl-3-[(2-methylfuran-3-yl)sulphanyl]heptan-4-one	Generator

Chemical Formula

C₁₄H₂₂O₂S

Average Molecular Weight

254.388

Monoisotopic Molecular Weight

254.134050638

IUPAC Name

2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

Traditional Name

2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

CAS Registry Number

61295-51-0

SMILES

CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C

InChI Identifier

InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3

InChI Key

PFFLSEMCPNTWOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Alkylarylthioether
Heteroaromatic compound
Furan
Ketone
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Meaty

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037154)
Cell membrane (HMDB: HMDB0037154)

Source

Exogenous

Exogenous (HMDB: HMDB0037154)

Food

Food (HMDB: HMDB0037154)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037154)

Biological role

Nutrient (HMDB: HMDB0037154)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	90.00 to 92.00 °C. @ 0.20 mm Hg	The Good Scents Company Information System
Water Solubility	6.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.240 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.16	ALOGPS
logP	4.33	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.53 m³·mol⁻¹	ChemAxon
Polarizability	29.14 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]+	159.027	31661259
DarkChem	[M-H]-	159.637	31661259
DeepCCS	[M+H]+	168.142	30932474
DeepCCS	[M-H]-	165.784	30932474
DeepCCS	[M-2H]-	198.671	30932474
DeepCCS	[M+Na]+	174.235	30932474
AllCCS	[M+H]+	157.5	32859911
AllCCS	[M+H-H2O]+	154.1	32859911
AllCCS	[M+NH4]+	160.6	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	164.3	32859911
AllCCS	[M+Na-2H]-	165.0	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone	CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C	2072.8	Standard polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone	CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C	1599.4	Standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone	CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C	1657.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #1	CC1=C(SC(=C(CC(C)C)O[Si](C)(C)C)C(C)C)C=CO1	1870.8	Semi standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #1	CC1=C(SC(=C(CC(C)C)O[Si](C)(C)C)C(C)C)C=CO1	1728.7	Standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #2	CC1=C(SC(C(=CC(C)C)O[Si](C)(C)C)C(C)C)C=CO1	1835.5	Semi standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TMS,isomer #2	CC1=C(SC(C(=CC(C)C)O[Si](C)(C)C)C(C)C)C=CO1	1765.7	Standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #1	CC1=C(SC(=C(CC(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)C=CO1	2108.4	Semi standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #1	CC1=C(SC(=C(CC(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)C=CO1	1929.6	Standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #2	CC1=C(SC(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)C=CO1	2067.3	Semi standard non polar	33892256
2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone,1TBDMS,isomer #2	CC1=C(SC(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)C=CO1	1979.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-08g3-9610000000-49c369d7a021008a8839	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 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 - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Positive-QTOF	splash10-0bt9-1790000000-a39919a0003865ad3a5f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Positive-QTOF	splash10-0btc-9450000000-cef2f97fb0d7e1ae90fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Positive-QTOF	splash10-01p9-9500000000-bb1fadb4ebd57e3dd8fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Negative-QTOF	splash10-0w29-1590000000-25f8e482a9469969e341	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Negative-QTOF	splash10-08fr-5920000000-092566cb2f4708a6a52c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Negative-QTOF	splash10-001i-9300000000-4cdf03466d6980a49860	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Negative-QTOF	splash10-03di-6900000000-ff7a5c59270217874f58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Negative-QTOF	splash10-03di-6900000000-a2b3bb35a7701dffa8e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Negative-QTOF	splash10-01p9-9400000000-e3c82e2a55c213de762e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Positive-QTOF	splash10-014i-2910000000-883e39aad08f70b34480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Positive-QTOF	splash10-014i-8900000000-621b19bce756ca80e12a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Positive-QTOF	splash10-03di-9800000000-9e256309b7d3e4059137	2021-09-22	Wishart 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

FDB016149

KNApSAcK ID

Not Available

Chemspider ID

56003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62183

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036781

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 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone (HMDB0037154)

MOL for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

3D MOL for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

3D SDF for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

3D-SDF for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

PDB for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

3D PDB for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

SMILES for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

INCHI for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

Structure for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

3D Structure for HMDB0037154 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra