Showing metabocard for 2-Furanmethanethiol (MMDBc0057087)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-07-26 19:02:53 UTC
Update Date2022-08-27 06:21:38 UTC
Metabolite IDMMDBc0057087
Metabolite Identification
Common Name2-Furanmethanethiol
Description2-Furanmethanethiol, also known as 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 exists in all eukaryotes, ranging from yeast to plants to humans. 2-Furanmethanethiol is a burnt, chocolate, and coffee tasting compound. 2-Furanmethanethiol has been detected, but not quantified in, several different foods, such as tortilla chip, cereals and cereal products, coffee and coffee products, fats and oils, and breakfast cereal. This could make 2-furanmethanethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Furanmethanethiol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fece412c360>


  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 #<Metabolite:0x00007fece412c360>

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 #<Metabolite:0x00007fece412c360>


  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>
MMDBc0057087

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fece412c360>

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 #<Metabolite:0x00007fece412c360>

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 #<Metabolite:0x00007fece412c360>

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 #<Metabolite:0x00007fece412c360>

SCC1=CC=CO1
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INCHI for #<Metabolite:0x00007fece412c360>

InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
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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
Molecular FormulaC5H6OS
Average Mass114.166
Monoisotopic Mass114.013935504
IUPAC Name(furan-2-yl)methanethiol
Traditional Name2-furanmethanethiol
CAS Registry NumberNot Available
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