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Showing metabocard for 2-Furanmethanethiol (HMDB0032915)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2023-02-21 17:22:45 UTC
HMDB IDHMDB0032915
Secondary Accession Numbers
  • HMDB32915
Metabolite Identification
Common Name2-Furanmethanethiol
Description2-Furanmethanethiol, also known as 2-furfuryl mercaptan or 2-furfurylthiol, 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-Furanmethanethiol is a burnt, chocolate, and coffee tasting compound. 2-furanmethanethiol has been detected, but not quantified, in a few different foods, such as cereals and cereal products, coffee and coffee products, and fats and oils. This could make 2-furanmethanethiol a potential biomarker for the consumption of these foods.
Structure
Data?1677000165
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032915 (2-Furanmethanethiol)

  Mrv1652302102020352D          

  7  7  0  0  0  0            999 V2000
    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
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0032915 (2-Furanmethanethiol)

HMDB0032915
     RDKit          3D
2-Furanmethanethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6463   -0.0110   -0.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.5439    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -0.0889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7903   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.0553   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.0872    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.0139    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2805   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.6593    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.1553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.7528   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.2591   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.9342    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0032915 (2-Furanmethanethiol)

  Mrv1652302102020352D          

  7  7  0  0  0  0            999 V2000
    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
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032915

> <DATABASE_NAME>
hmdb

> <SMILES>
SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

> <INCHI_KEY>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.166

> <EXACT_MASS>
114.013935504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.78351108406553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-2-yl)methanethiol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3616046286666668

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712609861927252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9027841695920684

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
31.447400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032915 (2-Furanmethanethiol)

HMDB0032915
     RDKit          3D
2-Furanmethanethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6463   -0.0110   -0.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.5439    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -0.0889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7903   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.0553   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.0872    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.0139    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2805   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.6593    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.1553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.7528   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.2591   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.9342    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0032915 (2-Furanmethanethiol)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   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  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    6                                                  
CONECT    6    3    5                                                       
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0032915 (2-Furanmethanethiol)

COMPND    HMDB0032915
HETATM    1  S1  UNL     1       2.646  -0.011  -0.599  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.538  -0.544   0.720  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.157  -0.089   0.519  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.810  -0.790  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.976  -0.055  -0.146  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.667   1.087   0.557  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.409   1.014   0.921  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.123   1.280  -0.424  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.551  -1.659   0.726  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.864  -0.155   1.724  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.744  -1.753  -0.650  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.949  -0.259  -0.566  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.325   1.934   0.794  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for HMDB0032915 (2-Furanmethanethiol)

SCC1=CC=CO1
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INCHI for HMDB0032915 (2-Furanmethanethiol)

InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-FurfurylthiolMeSH
(2-Furanyl)methylmercaptanHMDB
2-(Mercaptomethyl)furanHMDB
2-FuranmethanthiolHMDB
2-Furfuryl mercaptanHMDB
2-FurfurylmercaptanHMDB
2-FurylmethanethiolHMDB
2-Furylmethyl mercaptanHMDB
2-MercaptomethylfuranHMDB
alpha-Furfuryl mercaptanHMDB
FEMA 2493HMDB
Furfuryl mercaptanHMDB
Furfuryl thiolHMDB
Chemical FormulaC5H6OS
Average Molecular Weight114.166
Monoisotopic Molecular Weight114.013935504
IUPAC Name(furan-2-yl)methanethiol
Traditional Name2-furanmethanethiol
CAS Registry Number98-02-2
SMILES
SCC1=CC=CO1
InChI Identifier
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChI KeyZFFTZDQKIXPDAF-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
  • Alkylthiol
  • 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
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point113.00 to 115.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point263.00 to 265.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility5000 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.389 (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 IDFDB010898
KNApSAcK IDNot Available
Chemspider ID7085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7363
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057511
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.. .