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Showing metabocard for 2,5-Dimethyl-3-(methyldithio)furan (HMDB0040200)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:22 UTC
Update Date2023-02-21 17:27:53 UTC
HMDB IDHMDB0040200
Secondary Accession Numbers
  • HMDB40200
Metabolite Identification
Common Name2,5-Dimethyl-3-(methyldithio)furan
Description2,5-Dimethyl-3-(methyldithio)furan 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. 2,5-Dimethyl-3-(methyldithio)furan has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,5-dimethyl-3-(methyldithio)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-(methyldithio)furan.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

  Mrv0541 05061311412D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

HMDB0040200
     RDKit          3D
2,5-Dimethyl-3-(methyldithio)furan
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.8050   -0.9096    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.8561   -1.2526 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    0.8184   -1.1835 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.3651   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -0.8492   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.5954    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.6403    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.6570    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    1.2566   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    2.7173   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -0.0475    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -0.8035    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -1.8720    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -1.7606   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157   -2.2616    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.2241    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.1865    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    2.8692   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.9920   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    3.3306    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

  Mrv0541 05061311412D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040200

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSC1=C(C)OC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3

> <INCHI_KEY>
ZZXDUGZYDILQMO-UHFFFAOYSA-N

> <FORMULA>
C7H10OS2

> <MOLECULAR_WEIGHT>
174.284

> <EXACT_MASS>
174.017306322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.503270752446586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-3-(methyldisulfanyl)furan

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.5013684743333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.474610958885012

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
47.61650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-3-(methyldisulfanyl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

HMDB0040200
     RDKit          3D
2,5-Dimethyl-3-(methyldithio)furan
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.8050   -0.9096    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.8561   -1.2526 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    0.8184   -1.1835 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.3651   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -0.8492   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.5954    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.6403    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.6570    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    1.2566   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    2.7173   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -0.0475    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -0.8035    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -1.8720    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -1.7606   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157   -2.2616    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.2241    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.1865    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    2.8692   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.9920   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    3.3306    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.014  -4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.109  -2.943   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       2.735  -1.536   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    1    4    8                                                  
CONECT    6    2    7    8                                                  
CONECT    7    4    6   10                                                  
CONECT    8    5    6                                                       
CONECT    9    3   10                                                       
CONECT   10    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

COMPND    HMDB0040200
HETATM    1  C1  UNL     1       3.805  -0.910   0.344  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.922  -0.856  -1.253  1.00  0.00           S  
HETATM    3  S2  UNL     1       1.618   0.818  -1.183  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.021   0.365  -0.531  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.452  -0.849  -0.092  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.755  -0.595   0.298  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.652  -1.640   0.844  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.065   0.657   0.121  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.017   1.257  -0.376  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.993   2.717  -0.716  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.499  -0.047   0.449  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.070  -0.803   1.175  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.353  -1.872   0.374  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.120  -1.761  -0.083  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.016  -2.262   0.016  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.032  -2.224   1.580  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.493  -1.187   1.419  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.163   2.869  -1.437  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.963   2.992  -1.156  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.807   3.331   0.206  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4
CONECT    4    5    9    9
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   15   16   17
CONECT    8    9
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

CSSC1=C(C)OC(C)=C1
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INCHI for HMDB0040200 (2,5-Dimethyl-3-(methyldithio)furan)

InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl-3-furanyl methyl disulfideHMDB
2,5-Dimethyl-3-(methyldisulphanyl)furanGenerator
Chemical FormulaC7H10OS2
Average Molecular Weight174.284
Monoisotopic Molecular Weight174.017306322
IUPAC Name2,5-dimethyl-3-(methyldisulfanyl)furan
Traditional Name2,5-dimethyl-3-(methyldisulfanyl)furan
CAS Registry Number61197-06-6
SMILES
CSSC1=C(C)OC(C)=C1
InChI Identifier
InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3
InChI KeyZZXDUGZYDILQMO-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic 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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point45.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point284.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility54.09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.730 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019912
KNApSAcK IDNot Available
Chemspider ID15383206
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20313888
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .