Hmdb loader

Showing metabocard for 2-[(Ethylthio)methyl]furan (HMDB0039875)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:24:48 UTC
Update Date2023-02-21 17:27:16 UTC
HMDB IDHMDB0039875
Secondary Accession Numbers
  • HMDB39875
Metabolite Identification
Common Name2-[(Ethylthio)methyl]furan
Description2-[(Ethylthio)methyl]furan, also known as (furfurylthio)ethane or ethyl furfuryl sulfide, 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-[(Ethylthio)methyl]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-[(ethylthio)methyl]furan a potential biomarker for the consumption of these foods. 2-[(Ethylthio)methyl]furan 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 a small amount of articles have been published on 2-[(Ethylthio)methyl]furan.
Structure
Data?1677000436
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039875 (2-[(Ethylthio)methyl]furan)

  Mrv0541 05061311272D          

  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
   -0.1467    3.1768    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    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039875 (2-[(Ethylthio)methyl]furan)

HMDB0039875
     RDKit          3D
2-[(Ethylthio)methyl]furan
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9984    0.8024    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.5228    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -1.2513    0.0635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.5571   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -0.8527   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.4369   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    0.7037    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.4662    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.3577    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    1.5701    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    1.2437    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.1268    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.7864   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    1.1788    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -1.1814   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -2.6294   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.1365   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    1.6353    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -0.5940    1.4466 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
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0039875 (2-[(Ethylthio)methyl]furan)

  Mrv0541 05061311272D          

  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
   -0.1467    3.1768    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    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039875

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3

> <INCHI_KEY>
WGQJSONNMGREEA-UHFFFAOYSA-N

> <FORMULA>
C7H10OS

> <MOLECULAR_WEIGHT>
142.219

> <EXACT_MASS>
142.045235632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.013254003887702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.001643829

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289973724559663

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
40.8962

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039875 (2-[(Ethylthio)methyl]furan)

HMDB0039875
     RDKit          3D
2-[(Ethylthio)methyl]furan
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9984    0.8024    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.5228    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -1.2513    0.0635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.5571   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -0.8527   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.4369   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    0.7037    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.4662    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.3577    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    1.5701    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    1.2437    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.1268    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.7864   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    1.1788    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -1.1814   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -2.6294   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.1365   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    1.6353    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -0.5940    1.4466 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
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

PDB for HMDB0039875 (2-[(Ethylthio)methyl]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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   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      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    4    6    8                                                  
CONECT    8    5    7                                                       
CONECT    9    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0039875 (2-[(Ethylthio)methyl]furan)

COMPND    HMDB0039875
HETATM    1  C1  UNL     1       2.998   0.802   0.910  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.829   0.523   0.021  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.383  -1.251   0.064  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.046  -1.557  -1.012  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.234  -0.853  -0.415  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.614   0.437  -0.679  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.744   0.704   0.062  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.011  -0.466   0.764  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.085  -1.358   0.445  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.662   1.570   1.667  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.866   1.244   0.405  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.266  -0.127   1.470  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.158   0.786  -1.028  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.975   1.179   0.231  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.170  -1.181  -2.026  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.298  -2.629  -1.066  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.113   1.136  -1.358  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.323   1.635   0.101  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.841  -0.594   1.447  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5   15   16
CONECT    5    6    6    9
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
END
Download

SMILES for HMDB0039875 (2-[(Ethylthio)methyl]furan)

CCSCC1=CC=CO1
Download

INCHI for HMDB0039875 (2-[(Ethylthio)methyl]furan)

InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(Furfurylthio)ethaneChEBI
Ethyl furfuryl sulfideChEBI
Furfuryl ethyl sulfideChEBI
Ethyl furfuryl sulphideGenerator
Furfuryl ethyl sulphideGenerator
(2-furfurylthio)EthaneHMDB
2-[(Ethylsulfanyl)methyl]furanHMDB
2-[(ethylthio)Methyl]furan, 9ciHMDB
2-[(Ethylsulphanyl)methyl]furanGenerator
Chemical FormulaC7H10OS
Average Molecular Weight142.219
Monoisotopic Molecular Weight142.045235632
IUPAC Name2-[(ethylsulfanyl)methyl]furan
Traditional Name2-[(ethylsulfanyl)methyl]furan
CAS Registry Number2024-70-6
SMILES
CCSCC1=CC=CO1
InChI Identifier
InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3
InChI KeyWGQJSONNMGREEA-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
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • 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 PointNot AvailableNot Available
Boiling Point185.00 to 187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.781 (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 IDFDB019534
KNApSAcK IDNot Available
Chemspider ID453366
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519751
PDB IDNot Available
ChEBI ID168930
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583281
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.. .