Showing metabocard for 5-Methyl-2-furanmethanethiol (MMDBc0033519)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:59 UTC
Update Date2024-09-29 12:07:36 UTC
Metabolite IDMMDBc0033519
Metabolite Identification
Common Name5-Methyl-2-furanmethanethiol
Description5-Methyl-2-furanmethanethiol 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. 5-Methyl-2-furanmethanethiol is a coffee, roasted, and sulfurous tasting compound. 5-Methyl-2-furanmethanethiol has been detected, but not quantified in, several different foods, such as oyster mushrooms (Pleurotus ostreatus), cereals and cereal products, breakfast cereal, coffee and coffee products, and common mushrooms (Agaricus bisporus). This could make 5-methyl-2-furanmethanethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyl-2-furanmethanethiol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d400c310>


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    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
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d400c310>

HMDB0039800
     RDKit          3D
5-Methyl-2-furanmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.4503    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.0131    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.2787   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2761   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0290   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.4572   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.3023    1.1653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.7549    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.3902    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2718    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.9274   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -2.1110   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -2.1265   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5465   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.0764   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    1.5064    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46d400c310>


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    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
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033519

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C(CS)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3

> <INCHI_KEY>
MGLMZOFGBDYNMH-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.192

> <EXACT_MASS>
128.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.0617811878289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methylfuran-2-yl)methanethiol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.5611659516666663

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712481599968374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8138533609042207

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
36.597100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methylfuran-2-yl)methanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46d400c310>

HMDB0039800
     RDKit          3D
5-Methyl-2-furanmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.4503    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.0131    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.2787   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2761   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0290   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    0.4572   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.3023    1.1653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.7549    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.3902    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2718    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.9274   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -2.1110   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -2.1265   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5465   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.0764   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    1.5064    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for #<Metabolite:0x00007f46d400c310>

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      -0.615  -1.536   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       1.060   3.620   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   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   4.390   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    6    8                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f46d400c310>

COMPND    HMDB0039800
HETATM    1  C1  UNL     1      -2.725   0.450   0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.332   0.013   0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.985  -1.279  -0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.382  -1.276  -0.428  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.792   0.029  -0.211  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.220   0.457  -0.362  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.146   0.302   1.165  1.00  0.00           S  
HETATM    8  O1  UNL     1      -0.248   0.755   0.126  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.345  -0.390   0.795  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.660   1.272   1.238  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.205   0.927  -0.417  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.686  -2.111  -0.257  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.984  -2.127  -0.718  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.245   1.547  -0.657  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.716  -0.076  -1.208  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.703   1.506   1.610  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    8
CONECT    6    7   14   15
CONECT    7   16
END
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SMILES for #<Metabolite:0x00007f46d400c310>

CC1=CC=C(CS)O1
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INCHI for #<Metabolite:0x00007f46d400c310>

InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
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Synonyms
ValueSource
(5-Methyl-2-furyl)methanethiolHMDB
2-(Mercaptomethyl)-5-methylfuranHMDB
2-Methyl-5-thiomethylfuranHMDB
5-Methyl-2-furfurylmercaptanHMDB
5-Methyl-2-furfurylthiolHMDB
5-Methylfurfuryl mercaptanHMDB
Molecular FormulaC6H8OS
Average Mass128.192
Monoisotopic Mass128.029585568
IUPAC Name(5-methylfuran-2-yl)methanethiol
Traditional Name(5-methylfuran-2-yl)methanethiol
CAS Registry Number59303-05-8
SMILES
CC1=CC=C(CS)O1
InChI Identifier
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
InChI KeyMGLMZOFGBDYNMH-UHFFFAOYSA-N