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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:59 UTC
Update Date2025-01-16 06:28:25 UTC
Metabolite IDMMDBc0033519
Metabolite Identification
Common Name5-Methyl-2-furanmethanethiol
Description5-Methyl-2-furanmethanethiol is found in cereals and cereal products. Cysteine-derived Maillard product. 5-Methyl-2-furanmethanethiol is a constituent of coffee, roasted sesame and yeast-extract volatiles.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca4023fe30>


  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:0x00007fca4023fe30>

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:0x00007fca4023fe30>


  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:0x00007fca4023fe30>

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:0x00007fca4023fe30>

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:0x00007fca4023fe30>

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:0x00007fca4023fe30>

CC1=CC=C(CS)O1
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INCHI for #<Metabolite:0x00007fca4023fe30>

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