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Showing metabocard for (2-Furanylmethyl) methyl disulfide (HMDB0036807)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:59:01 UTC
Update Date2023-02-21 17:25:28 UTC
HMDB IDHMDB0036807
Secondary Accession Numbers
  • HMDB36807
Metabolite Identification
Common Name(2-Furanylmethyl) methyl disulfide
Description(2-Furanylmethyl) methyl 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 (2-Furanylmethyl) methyl disulfide is an alliaceous, coffee, and fishy tasting compound (2-Furanylmethyl) methyl disulfide has been detected, but not quantified in, several different foods, such as breakfast cereal, robusta coffees (Coffea canephora), coffee and coffee products, fats and oils, and cereals and cereal products. This could make (2-furanylmethyl) methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2-Furanylmethyl) methyl disulfide.
Structure
Data?1677000328
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

  Mrv0541 05061309212D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    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
    1.2352    0.6294    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
    0.5678    1.9393    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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

HMDB0036807
     RDKit          3D
(2-Furanylmethyl) methyl disulfide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3103    0.9158   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.2414    1.2533 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -2.0398    0.4317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.8681    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.7629    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.5353    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.1848   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.2724   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.8466   -0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.5978   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.7716    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.4254   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -2.8163    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.7746    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.9492    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.2182   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.4792   -2.1305 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
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

  Mrv0541 05061309212D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    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
    1.2352    0.6294    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
    0.5678    1.9393    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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036807

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3

> <INCHI_KEY>
CLSLQQCDHOZMDT-UHFFFAOYSA-N

> <FORMULA>
C6H8OS2

> <MOLECULAR_WEIGHT>
160.257

> <EXACT_MASS>
160.001656258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.6241512331808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(methyldisulfanyl)methyl]furan

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.8804497263333335

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2975576489248177

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
44.2333

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(methyldisulfanyl)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

HMDB0036807
     RDKit          3D
(2-Furanylmethyl) methyl disulfide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3103    0.9158   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.2414    1.2533 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -2.0398    0.4317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.8681    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.7629    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.5353    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.1848   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.2724   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.8466   -0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.5978   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.7716    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.4254   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -2.8163    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.7746    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.9492    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.2182   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.4792   -2.1305 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
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.274   5.930   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    9                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6                                                       
CONECT    8    1    9                                                       
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

COMPND    HMDB0036807
HETATM    1  C1  UNL     1       2.310   0.916  -0.020  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.370  -0.241   1.253  1.00  0.00           S  
HETATM    3  S2  UNL     1       1.600  -2.040   0.432  1.00  0.00           S  
HETATM    4  C2  UNL     1      -0.083  -1.868   0.870  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.826  -0.763   0.221  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.970   0.535   0.667  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.734   1.185  -0.256  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.038   0.272  -1.242  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.480  -0.847  -0.906  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.019   0.598  -1.037  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.616   1.772   0.231  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.312   1.425  -0.150  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.645  -2.816   0.628  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.178  -1.775   1.989  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.557   0.949   1.567  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.075   2.218  -0.278  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.641   0.479  -2.131  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6    6    9
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
END
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SMILES for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

CSSCC1=CC=CO1
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INCHI for HMDB0036807 ((2-Furanylmethyl) methyl disulfide)

InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Furanylmethyl) methyl disulphideGenerator
2-((methyldithio)Methyl)-furanHMDB
2-((methyldithio)Methyl)furanHMDB
2-(Methyldithiomethyl)furan, 9ci, 8ciHMDB
2-Furfuryl methyl disulfideHMDB
2-Furfurylmethyl-disulphideHMDB
2-[(Methyldisulfanyl)methyl]furanHMDB
2-[(methyldithio)Methyl]-furanHMDB
2-[(methyldithio)Methyl]furanHMDB
FEMA 3362HMDB
Furfuryl methyl disulfideHMDB
Furfuryl methyl disulphideHMDB
Methyl 2-furylmethyl disulfideHMDB
Methyl furfuryl disulfideHMDB
2-[(Methyldisulphanyl)methyl]furanGenerator
Chemical FormulaC6H8OS2
Average Molecular Weight160.257
Monoisotopic Molecular Weight160.001656258
IUPAC Name2-[(methyldisulfanyl)methyl]furan
Traditional Name2-[(methyldisulfanyl)methyl]furan
CAS Registry Number57500-00-2
SMILES
CSSCC1=CC=CO1
InChI Identifier
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChI KeyCLSLQQCDHOZMDT-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
  • Dialkyldisulfide
  • 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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point64.00 to 65.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility206.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.794 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB015753
KNApSAcK IDNot Available
Chemspider ID55965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62131
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008731
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.. .