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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:13:47 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036167

Secondary Accession Numbers

HMDB36167

Metabolite Identification

Common Name

Bis(2,5-dimethyl-3-furanyl) disulfide

Description

Bis(2,5-dimethyl-3-furanyl) disulfide belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Bis(2,5-dimethyl-3-furanyl) disulfide is a meaty tasting compound. Based on a literature review very few articles have been published on Bis(2,5-dimethyl-3-furanyl) disulfide.

Structure

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

HMDB0036167
     RDKit          3D
Bis(2,5-dimethyl-3-furanyl) disulfide
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.7236    1.6882   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.5197   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.0472   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.0968   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.2431    0.1178 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.4149    1.6219 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.4495    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.9397    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.0922   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    0.0085   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.1525   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.8779    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.8358    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.1385    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -2.1090    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.1598    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.4779   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    2.1117   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.3953   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    0.2641   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -1.9565    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    0.9345   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.8360   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.1622   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3511    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.5154    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    2.4562   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.6702    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -2.4115    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -3.0458    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 12  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv0541 05061308552D          

 16 17  0  0  0  0            999 V2000
   -1.8164    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    1.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.0390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036167

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

> <INCHI_KEY>
JDWCALSZHJBMIQ-UHFFFAOYSA-N

> <FORMULA>
C12H14O2S2

> <MOLECULAR_WEIGHT>
254.368

> <EXACT_MASS>
254.043521072

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.921115938325148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.652481283333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2453682466131646

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
68.08579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036167
     RDKit          3D
Bis(2,5-dimethyl-3-furanyl) disulfide
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.7236    1.6882   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.5197   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.0472   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.0968   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.2431    0.1178 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.4149    1.6219 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.4495    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.9397    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.0922   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    0.0085   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.1525   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.8779    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.8358    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.1385    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -2.1090    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.1598    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.4779   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    2.1117   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.3953   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    0.2641   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -1.9565    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    0.9345   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.8360   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.1622   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3511    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.5154    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    2.4562   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.6702    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -2.4115    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -3.0458    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 12  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  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      -3.391   8.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -3.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.066   3.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.009   1.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.145   6.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.913  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.391   6.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -1.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.161   4.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.103   0.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.621   4.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.437   0.693   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.636   6.057   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.579  -0.771   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.715   3.346   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0      -2.342   1.939   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   13                                                  
CONECT    8    2    6   14                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4   12   14                                                  
CONECT   11    5    9   15                                                  
CONECT   12    6   10   16                                                  
CONECT   13    7    9                                                       
CONECT   14    8   10                                                       
CONECT   15   11   16                                                       
CONECT   16   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0036167
HETATM    1  C1  UNL     1      -3.724   1.688  -1.528  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.134   0.520  -0.827  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.895  -0.047  -1.018  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.778  -1.097  -0.159  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.462  -2.243   0.118  1.00  0.00           S  
HETATM    6  S2  UNL     1       0.792  -1.415   1.622  1.00  0.00           S  
HETATM    7  C5  UNL     1       2.030  -0.449   0.793  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.246  -0.940   0.371  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.953   0.092  -0.233  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.307   0.008  -0.829  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.187   1.153  -0.172  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.036   0.878   0.428  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.952   1.836   0.663  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.983  -1.139   0.550  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.356  -2.109   1.614  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.756  -0.160   0.119  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.982   2.478  -1.722  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.560   2.112  -0.947  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.153   1.395  -2.519  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.134   0.264  -1.717  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.626  -1.956   0.475  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.901   0.934  -0.617  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.894  -0.836  -0.413  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.267  -0.162  -1.929  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.000   1.351   0.898  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.199   2.515   1.531  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.850   2.456  -0.266  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.081  -1.670   2.313  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.452  -2.411   2.204  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.790  -3.046   1.198  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   14   14
CONECT    5    6
CONECT    6    7
CONECT    7    8   12   12
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   12
CONECT   12   13
CONECT   13   25   26   27
CONECT   14   15   16
CONECT   15   28   29   30
END

HMDB0036167
     RDKit          3D
Bis(2,5-dimethyl-3-furanyl) disulfide
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.7236    1.6882   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.5197   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.0472   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.0968   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.2431    0.1178 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.4149    1.6219 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.4495    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.9397    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.0922   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    0.0085   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.1525   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.8779    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.8358    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.1385    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -2.1090    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.1598    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.4779   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    2.1117   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    1.3953   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    0.2641   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -1.9565    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    0.9345   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.8360   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.1622   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3511    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.5154    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    2.4562   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -1.6702    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -2.4115    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -3.0458    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 12  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(2,5-dimethyl-3-furanyl) disulphide	Generator
3,3'-Dithiobis(2,5-dimethyl-furan	HMDB
3,3'-Dithiobis(2,5-dimethylfuran)	HMDB
3,3'-Dithiobis[2,5-dimethyl-furan	HMDB
3,3'-Dithiobis[2,5-dimethylfuran], 9ci, 8ci	HMDB
Bis(2,5-dimethyl-3-furyl) disulfide	HMDB
FEMA 3476	HMDB
3-[(2,5-Dimethylfuran-3-yl)disulphanyl]-2,5-dimethylfuran	Generator

Chemical Formula

C₁₂H₁₄O₂S₂

Average Molecular Weight

254.368

Monoisotopic Molecular Weight

254.043521072

IUPAC Name

3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

Traditional Name

3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

CAS Registry Number

28588-73-0

SMILES

CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

InChI Identifier

InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

InChI Key

JDWCALSZHJBMIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Organic disulfide
Oxacycle
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
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: HMDB0036167)
Cell membrane (HMDB: HMDB0036167)

Source

Exogenous

Exogenous (HMDB: HMDB0036167)

Food

Food (HMDB: HMDB0036167)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036167)

Biological role

Nutrient (HMDB: HMDB0036167)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	110.00 to 111.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.573 (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	4.28	ALOGPS
logP	3.65	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.09 m³·mol⁻¹	ChemAxon
Polarizability	26.92 Å³	ChemAxon
Number of Rings	2	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]+	158.878	31661259
DarkChem	[M-H]-	155.981	31661259
DeepCCS	[M+H]+	162.801	30932474
DeepCCS	[M-H]-	160.443	30932474
DeepCCS	[M-2H]-	193.89	30932474
DeepCCS	[M+Na]+	169.035	30932474
AllCCS	[M+H]+	152.3	32859911
AllCCS	[M+H-H2O]+	148.5	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.8	32859911
AllCCS	[M-H]-	151.4	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.03 minutes	32390414
Predicted by Siyang on May 30, 2022	18.9696 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1656.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	606.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	241.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	363.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	579.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	901.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	219.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1470.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	534.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1709.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	502.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	586.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(2,5-dimethyl-3-furanyl) disulfide	CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1	2135.3	Standard polar	33892256
Bis(2,5-dimethyl-3-furanyl) disulfide	CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1	1777.5	Standard non polar	33892256
Bis(2,5-dimethyl-3-furanyl) disulfide	CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1	1790.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8950000000-69a2fc73059db9ba5b86	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 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 - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Positive-QTOF	splash10-0a4i-3290000000-1691f762f2e7525f2248	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Positive-QTOF	splash10-08fr-4590000000-317be92494bc0d48d650	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Positive-QTOF	splash10-000f-9200000000-edecec0990599f3e7bb3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Negative-QTOF	splash10-0udi-0290000000-17bce2bcfc78b0e72de6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Negative-QTOF	splash10-004i-4920000000-63805c16bf5684ff5c8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Negative-QTOF	splash10-066v-9620000000-f10a90e9ea714c456166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Positive-QTOF	splash10-004i-1910000000-e20d341e97264e86f602	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Positive-QTOF	splash10-004i-6900000000-487aae7a4cf5c593915e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Positive-QTOF	splash10-005d-9410000000-a049a49e9b35230de2a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Negative-QTOF	splash10-004i-0920000000-cbd8819f5315b1321f90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Negative-QTOF	splash10-0zj1-8900000000-589d50fc5269617528d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Negative-QTOF	splash10-08fv-5900000000-63de8b5b58b2503dafaa	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

FDB015021

KNApSAcK ID

Not Available

Chemspider ID

557342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

642117

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036411

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 Bis(2,5-dimethyl-3-furanyl) disulfide (HMDB0036167)

MOL for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D MOL for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D SDF for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D-SDF for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

PDB for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D PDB for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

SMILES for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

INCHI for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

Structure for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D Structure for HMDB0036167 (Bis(2,5-dimethyl-3-furanyl) disulfide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra