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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:56 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039670

Secondary Accession Numbers

HMDB39670

Metabolite Identification

Common Name

3,3'-Dithiobis[4,5-dihydro-2-methylfuran]

Description

3,3'-Dithiobis[4,5-dihydro-2-methylfuran], also known as bis(2-methyl-4,5-dihydro-3-furyl)disulfide or 4,4'-dithiobis(5-methyl-2,3-dihydrofuran), belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3,3'-Dithiobis[4,5-dihydro-2-methylfuran].

Structure

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

HMDB0039670
     RDKit          3D
3,3'-Dithiobis[4,5-dihydro-2-methylfuran]
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.8863   -1.6792   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.3210   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.0004    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -1.0554    1.0531 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.0271    1.6332 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.2423    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2565    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    1.1193    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -0.1030   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.2503   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.0409   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    1.4057   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.9262   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.7508   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.7643    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -2.4133   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.8481   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    1.3397    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    2.0193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.5359    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.1596   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.2555   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.0443   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.5051   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    1.9160    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.4446   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.3359    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    2.6591   -1.6079 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END


  Mrv0541 05061311192D          

 14 15  0  0  0  0            999 V2000
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    2.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    1.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039670

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCO1)SSC1=C(C)OCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H2,1-2H3

> <INCHI_KEY>
KMPMFKJGGUSVMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O2S2

> <MOLECULAR_WEIGHT>
230.347

> <EXACT_MASS>
230.043521072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.458015653244026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-2,3-dihydrofuran

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
0.6021000846666662

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4988576120166455

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.39460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-4,5-dihydrofuran

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039670
     RDKit          3D
3,3'-Dithiobis[4,5-dihydro-2-methylfuran]
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.8863   -1.6792   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.3210   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.0004    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -1.0554    1.0531 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.0271    1.6332 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.2423    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2565    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    1.1193    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -0.1030   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.2503   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.0409   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    1.4057   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.9262   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.7508   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.7643    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -2.4133   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.8481   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    1.3397    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    2.0193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.5359    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.1596   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.2555   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.0443   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.5051   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    1.9160    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.4446   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.3359    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    2.6591   -1.6079 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  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      -4.958   6.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.524   1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.728   2.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.754   5.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.188   2.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.294   5.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.958   4.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.524   2.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.204   3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.278   3.820   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.713   3.899   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -12.770   3.820   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -7.669   4.375   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      -8.813   3.344   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    1    9   11                                                  
CONECT    8    2   10   12                                                  
CONECT    9    3    7   13                                                  
CONECT   10    4    8   14                                                  
CONECT   11    5    7                                                       
CONECT   12    6    8                                                       
CONECT   13    9   14                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0039670
HETATM    1  C1  UNL     1      -3.886  -1.679  -0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.267  -0.321  -0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.106   0.000   0.060  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.048  -1.055   1.053  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.693  -0.027   1.633  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.992  -0.242   0.427  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.209   0.257   0.468  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.670   1.119   1.613  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.972  -0.103  -0.631  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.367  -1.250  -1.192  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.900  -1.041  -0.845  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.797   1.406  -0.303  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.117   1.926  -0.776  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.796   0.751  -1.169  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.228  -1.764   0.774  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.059  -2.413  -0.397  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.712  -1.848  -1.001  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.739   1.340   1.552  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.028   2.019   1.608  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.446   0.536   2.536  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.783  -2.160  -0.725  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.501  -1.256  -2.307  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.480  -2.044  -0.634  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.354  -0.505  -1.631  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.397   1.916   0.587  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.004   1.445  -1.095  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.675   2.336   0.096  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.039   2.659  -1.608  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   12
CONECT    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8    9
CONECT    8   18   19   20
CONECT    9   10
CONECT   10   11   21   22
CONECT   11   23   24
CONECT   12   13   25   26
CONECT   13   14   27   28
END

HMDB0039670
     RDKit          3D
3,3'-Dithiobis[4,5-dihydro-2-methylfuran]
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.8863   -1.6792   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.3210   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.0004    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -1.0554    1.0531 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.0271    1.6332 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.2423    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2565    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    1.1193    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -0.1030   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.2503   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.0409   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    1.4057   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.9262   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.7508   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.7643    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -2.4133   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.8481   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    1.3397    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    2.0193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.5359    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.1596   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.2555   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.0443   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.5051   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    1.9160    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.4446   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.3359    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    2.6591   -1.6079 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-Dithiobis(5-methyl-2,3-dihydrofuran)	ChEBI
5-Methyl-4-[(5-methyl-2,3-dihydrofuran-4-yl)disulfanyl]-2,3-dihydrofuran	ChEBI
Bis(2-methyl-4,5-dihydro-3-furyl)disulfide	ChEBI
5-Methyl-4-[(5-methyl-2,3-dihydrofuran-4-yl)disulphanyl]-2,3-dihydrofuran	Generator
Bis(2-methyl-4,5-dihydro-3-furyl)disulphide	Generator
Bis(2-methyl-4,5-dihydro-3-furyl) disulfide	HMDB
5-Methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulphanyl]-2,3-dihydrofuran	Generator

Chemical Formula

C₁₀H₁₄O₂S₂

Average Molecular Weight

230.347

Monoisotopic Molecular Weight

230.043521072

IUPAC Name

5-methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-2,3-dihydrofuran

Traditional Name

2-methyl-3-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-4,5-dihydrofuran

CAS Registry Number

85196-66-3

SMILES

CC1=C(CCO1)SSC1=C(C)OCC1

InChI Identifier

InChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H2,1-2H3

InChI Key

KMPMFKJGGUSVMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Organic disulfide
Oxacycle
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039670)

Membrane (HMDB: HMDB0039670)
Cell membrane (HMDB: HMDB0039670)

Source

Exogenous

Food

Food (HMDB: HMDB0039670)

Not Available

Nutrient (HMDB: HMDB0039670)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.01 g/L	ALOGPS
logP	2.75	ALOGPS
logP	0.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.39 m³·mol⁻¹	ChemAxon
Polarizability	23.46 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]+	155.866	31661259
DarkChem	[M-H]-	149.717	31661259
DeepCCS	[M+H]+	147.568	30932474
DeepCCS	[M-H]-	144.643	30932474
DeepCCS	[M-2H]-	180.886	30932474
DeepCCS	[M+Na]+	156.425	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Dithiobis[4,5-dihydro-2-methylfuran]	CC1=C(CCO1)SSC1=C(C)OCC1	2773.1	Standard polar	33892256
3,3'-Dithiobis[4,5-dihydro-2-methylfuran]	CC1=C(CCO1)SSC1=C(C)OCC1	1728.0	Standard non polar	33892256
3,3'-Dithiobis[4,5-dihydro-2-methylfuran]	CC1=C(CCO1)SSC1=C(C)OCC1	1912.6	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 - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9520000000-76c580c4469b7f33c153	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 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 - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 10V, Positive-QTOF	splash10-001i-8690000000-19a732b490e695b688c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 20V, Positive-QTOF	splash10-000i-1910000000-9694fa30b568329c34f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 40V, Positive-QTOF	splash10-0abc-9100000000-8a20b4ca9301507e4275	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 10V, Negative-QTOF	splash10-004i-1490000000-b6352145289bcaa79d21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 20V, Negative-QTOF	splash10-02vi-2920000000-8b8b2c00f1c24e2fc277	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 40V, Negative-QTOF	splash10-014i-1900000000-792ffbe03d0a0bdf9157	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 10V, Negative-QTOF	splash10-03di-9100000000-c3aea9f24c618d78b6ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 20V, Negative-QTOF	splash10-00xr-9100000000-db2a963dd87eb4c05750	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 40V, Negative-QTOF	splash10-06rx-9200000000-67aa67ff50cfde34c54b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 10V, Positive-QTOF	splash10-014i-0920000000-93095636fdca369427f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 20V, Positive-QTOF	splash10-014i-4900000000-298a15dd84439246d160	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] 40V, Positive-QTOF	splash10-014i-9800000000-7040a895c7a2b7a5e5e1	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

FDB019299

KNApSAcK ID

Not Available

Chemspider ID

458716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

526180

PDB ID

Not Available

ChEBI ID

172469

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] (HMDB0039670)

MOL for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

3D MOL for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

3D SDF for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

3D-SDF for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

PDB for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

3D PDB for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

SMILES for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

INCHI for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

Structure for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

3D Structure for HMDB0039670 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra