Showing metabocard for bis-(2-methyl-3-furyl) disulfide (MMDBc0033480)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:25 UTC
Update Date2024-09-29 12:20:59 UTC
Metabolite IDMMDBc0033480
Metabolite Identification
Common Namebis-(2-methyl-3-furyl) disulfide
Description3,3'-Dithiobis[2-methylfuran], also known as bis(2-methyl-3-furyl) disulfide or 3,3'-dithio-2,2'-dimethyldifuran, 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. 3,3'-Dithiobis[2-methylfuran] is a meaty, onion, and roasted tasting compound. 3,3'-dithiobis[2-methylfuran] has been detected, but not quantified, in tea. This could make 3,3'-dithiobis[2-methylfuran] a potential biomarker for the consumption of this food.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9219429480>


  Mrv1652305261923582D          

 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  2  0  0  0  0
  6  4  2  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
Download

3D MOL for #<Metabolite:0x00007f9219429480>

HMDB0040201
     RDKit          3D
3,3'-Dithiobis[2-methylfuran]
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7195    0.9842   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.1296    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.8865    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.4327    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.7300    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.2681    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.4658    0.2506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    0.7005   -1.2711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.1983   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.5439   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -1.7938    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.6571    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    0.3105   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.7170   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    0.7248   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    2.0677   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.8710   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.2771    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -0.9331    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -2.2438   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -2.7723    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    2.1853   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.2637    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    1.7803   -0.4322 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6  2  2  0
 13  9  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9219429480>


  Mrv1652305261923582D          

 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  2  0  0  0  0
  6  4  2  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>
MMDBc0033480

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(SSC2=C(C)OC=C2)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3

> <INCHI_KEY>
OHDFENKFSKIFBJ-UHFFFAOYSA-N

> <FORMULA>
C10H10O2S2

> <MOLECULAR_WEIGHT>
226.315

> <EXACT_MASS>
226.012220944

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.256614296825838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.253358637333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5545969375585726

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
57.78640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9219429480>

HMDB0040201
     RDKit          3D
3,3'-Dithiobis[2-methylfuran]
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7195    0.9842   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.1296    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.8865    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.4327    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.7300    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.2681    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.4658    0.2506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    0.7005   -1.2711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.1983   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.5439   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -1.7938    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.6571    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    0.3105   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.7170   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    0.7248   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    2.0677   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.8710   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -2.2771    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -0.9331    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -2.2438   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -2.7723    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    2.1853   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    2.2637    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    1.7803   -0.4322 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6  2  2  0
 13  9  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9219429480>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         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
Download

3D PDB for #<Metabolite:0x00007f9219429480>

COMPND    HMDB0040201
HETATM    1  C1  UNL     1       3.720   0.984  -1.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.185   0.130   0.075  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.815  -0.887   0.650  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.059  -1.433   1.570  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.865  -0.730   1.594  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.947   0.268   0.638  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.681   1.466   0.251  1.00  0.00           S  
HETATM    8  S2  UNL     1      -0.588   0.701  -1.271  1.00  0.00           S  
HETATM    9  C6  UNL     1      -1.956  -0.198  -0.557  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.995  -1.544  -0.255  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.256  -1.794   0.279  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.928  -0.657   0.293  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.174   0.311  -0.201  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.571   1.717  -0.350  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.791   0.725  -1.219  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.756   2.068  -0.688  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.153   0.871  -1.947  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.363  -2.277   2.170  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.031  -0.933   2.244  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.182  -2.244  -0.416  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.571  -2.772   0.609  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.172   2.185  -1.278  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.284   2.264   0.558  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.691   1.780  -0.432  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7
CONECT    7    8
CONECT    8    9
CONECT    9   10   13   13
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13
CONECT   13   14
CONECT   14   22   23   24
END
Download

SMILES for #<Metabolite:0x00007f9219429480>

CC1=C(SSC2=C(C)OC=C2)C=CO1
Download

INCHI for #<Metabolite:0x00007f9219429480>

InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
Download
Synonyms
ValueSource
1,2-Bis(2-methylfuran-3-yl)disulfaneChEBI
2-Methyl-3-[(2-methylfuran-3-yl)disulfanyl]furanChEBI
3,3'-Dithio-2,2'-dimethyldifuranChEBI
3,3'-Dithiobis(2-methylfuran)ChEBI
Bis(2-methyl-3-furanyl) disulfideChEBI
Bis(2-methyl-3-furyl) disulfideChEBI
Bis(2-methyl-3-furyl)disulphideChEBI
FEMA 3259ChEBI
1,2-Bis(2-methylfuran-3-yl)disulphaneGenerator
2-Methyl-3-[(2-methylfuran-3-yl)disulphanyl]furanGenerator
Bis(2-methyl-3-furanyl) disulphideGenerator
Bis(2-methyl-3-furyl) disulphideGenerator
Bis(2-methyl-3-furyl)disulfideGenerator
2-Methyl-3-furyl disulfideHMDB
3,3'-Dithiobis(2-methyl-furanHMDB
3,3'-Dithiobis[2-methyl-furanHMDB
Bis(2-methyl-3-furyi)-disulfideHMDB
Bis(2-methylfuryl) disulfideHMDB
Bis-(2-methyl-3-furyl)-disulphideHMDB
Bis-(2-methylfuryl-3-) disulfideHMDB
Bis-[(2-methylfuryl-3)] disulfideHMDB
Molecular FormulaC10H10O2S2
Average Mass226.315
Monoisotopic Mass226.012220944
IUPAC Name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
Traditional Name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
CAS Registry Number28588-75-2
SMILES
CC1=C(SSC2=C(C)OC=C2)C=CO1
InChI Identifier
InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
InChI KeyOHDFENKFSKIFBJ-UHFFFAOYSA-N